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Showing metabocard for 1,3,5-Triazine-2,4-diamine (HMDB0244185)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:21:56 UTC
Update Date2021-09-26 22:51:46 UTC
HMDB IDHMDB0244185
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3,5-Triazine-2,4-diamine
Description1,3,5-Triazine-2,4-diamine, also known as 2,4-diamino-S-triazine or formoguanamine, belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5. Based on a literature review very few articles have been published on 1,3,5-Triazine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5-triazine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5-Triazine-2,4-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244185 (1,3,5-Triazine-2,4-diamine)


  Mrv0541 05041413582D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

HMDB0244185
     RDKit          3D
1,3,5-Triazine-2,4-diamine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4796   -0.9687   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6375   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -1.5424    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.1629    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.1020    0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.0125   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    2.2328   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6219   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -1.9495   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.8755    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.3529    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.4972   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.3172   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  2  1  0
  1  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0244185 (1,3,5-Triazine-2,4-diamine)


  Mrv0541 05041413582D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244185

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)

> <INCHI_KEY>
VZXTWGWHSMCWGA-UHFFFAOYSA-N

> <FORMULA>
C3H5N5

> <MOLECULAR_WEIGHT>
111.1053

> <EXACT_MASS>
111.054495185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.823147735119035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.6037248612282222

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.333220652575627

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.85883197412702

> <JCHEM_PKA_STRONGEST_BASIC>
16.478265630644177

> <JCHEM_POLAR_SURFACE_AREA>
84.12

> <JCHEM_REFRACTIVITY>
48.5617

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydro-1,3,5-triazine-2,4-diimine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

HMDB0244185
     RDKit          3D
1,3,5-Triazine-2,4-diamine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4796   -0.9687   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6375   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -1.5424    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.1629    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    0.1020    0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.0125   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    2.2328   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.6219   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -1.9495   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.8755    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.3529    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.4972   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.3172   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  2  1  0
  1  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    6    7                                                       
CONECT    2    4    6    8                                                  
CONECT    3    5    7    8                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    1    2                                                       
CONECT    7    1    3                                                       
CONECT    8    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

COMPND    HMDB0244185
HETATM    1  N1  UNL     1       2.480  -0.969  -0.543  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.251  -0.638  -0.241  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.372  -1.542   0.226  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.884  -1.163   0.525  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.318   0.102   0.379  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.445   1.013  -0.087  1.00  0.00           C  
HETATM    7  N4  UNL     1      -0.820   2.233  -0.241  1.00  0.00           N  
HETATM    8  N5  UNL     1       0.809   0.622  -0.384  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.774  -1.950  -0.417  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.625  -1.876   0.908  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.307   0.353   0.626  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.797   2.497  -0.002  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.510   1.317  -0.751  1.00  0.00           H  
CONECT    1    2    2    9
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5   10
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   12
CONECT    8   13
END
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SMILES for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

N=C1NC=NC(=N)N1
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INCHI for HMDB0244185 (1,3,5-Triazine-2,4-diamine)

InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Diamino-S-triazineChEBI
2,6-Diamino-S-triazineChEBI
4,6-Diamino-S-triazineChEBI
Diamino-S-triazineChEBI
FormoguanamineChEBI
GuanamineChEBI
Chemical FormulaC3H5N5
Average Molecular Weight111.1053
Monoisotopic Molecular Weight111.054495185
IUPAC Name1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional Name1,3-dihydro-1,3,5-triazine-2,4-diimine
CAS Registry NumberNot Available
SMILES
N=C1NC=NC(=N)N1
InChI Identifier
InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
InChI KeyVZXTWGWHSMCWGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct Parent1,3,5-triazines
Alternative Parents
Substituents
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.6ALOGPS
logP-1.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.86ChemAxon
pKa (Strongest Basic)16.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.56 m³·mol⁻¹ChemAxon
Polarizability9.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.62530932474
DeepCCS[M-H]-123.65830932474
DeepCCS[M-2H]-159.45830932474
DeepCCS[M+Na]+134.07230932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-117.032859911
AllCCS[M+Na-2H]-119.732859911
AllCCS[M+HCOO]-122.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.0.87 minutes32390414
Predicted by Siyang on May 30, 20229.5401 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid592.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid386.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid56.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid273.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid304.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid258.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)796.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid625.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid808.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid242.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate724.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA470.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water408.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-Triazine-2,4-diamineN=C1NC=NC(=N)N13128.4Standard polar33892256
1,3,5-Triazine-2,4-diamineN=C1NC=NC(=N)N11573.2Standard non polar33892256
1,3,5-Triazine-2,4-diamineN=C1NC=NC(=N)N11786.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3,5-Triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC(=N)[NH]11529.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC(=N)[NH]11546.2Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=NC(=N)[NH]12651.8Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C=NC(=N)[NH]C1=N1661.4Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C=NC(=N)[NH]C1=N1534.0Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C=NC(=N)[NH]C1=N2786.7Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N)[NH]11529.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N)[NH]11546.2Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N)[NH]12651.8Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(=N)N=C[NH]C1=N1568.5Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(=N)N=C[NH]C1=N1545.0Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(=N)N=C[NH]C1=N2808.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C1608.7Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C1666.4Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C2633.4Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)[NH]11405.5Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)[NH]11673.5Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)[NH]12617.5Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C1540.3Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C1664.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C2635.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)[NH]11567.8Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)[NH]11672.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)[NH]12624.7Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C)C1=N1635.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C)C1=N1673.5Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C)C1=N2698.4Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C1540.3Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C1664.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C2635.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=NC(=N)N1[Si](C)(C)C1764.0Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=NC(=N)N1[Si](C)(C)C1752.9Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=NC(=N)N1[Si](C)(C)C2578.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11629.5Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11831.6Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12542.9Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1577.0Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1823.3Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C2513.5Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C1649.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C1812.5Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N)N1[Si](C)(C)C2547.0Standard polar33892256
1,3,5-Triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1776.8Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1899.2Standard non polar33892256
1,3,5-Triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2383.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)[NH]11720.9Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)[NH]11752.4Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)[NH]12854.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]C1=N1883.9Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]C1=N1722.6Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=NC(=N)[NH]C1=N2896.8Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)[NH]11720.9Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)[NH]11752.4Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)[NH]12854.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)N=C[NH]C1=N1791.8Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)N=C[NH]C1=N1668.6Standard non polar33892256
1,3,5-Triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)N=C[NH]C1=N2881.2Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C(C)(C)C2088.6Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C(C)(C)C2057.8Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=CN1[Si](C)(C)C(C)(C)C2836.9Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]11834.9Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12072.4Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12822.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C(C)(C)C1940.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C(C)(C)C2029.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C=NC(=N)N1[Si](C)(C)C(C)(C)C2773.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12018.7Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12082.4Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]12785.3Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2105.8Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2063.8Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2769.4Standard polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C1940.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C2029.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N)N1[Si](C)(C)C(C)(C)C2773.6Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=NC(=N)N1[Si](C)(C)C(C)(C)C2284.5Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=NC(=N)N1[Si](C)(C)C(C)(C)C2380.2Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=NC(=N)N1[Si](C)(C)C(C)(C)C2741.5Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12211.0Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12410.3Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12746.5Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2142.1Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2426.0Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2712.8Standard polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2263.0Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2416.8Standard non polar33892256
1,3,5-Triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2696.9Standard polar33892256
1,3,5-Triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2489.6Semi standard non polar33892256
1,3,5-Triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2680.7Standard non polar33892256
1,3,5-Triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2621.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-8900000000-58ca1e54d4c69a8592a62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 10V, Negative-QTOFsplash10-03di-0900000000-b3d19380be1c309d0f072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 20V, Negative-QTOFsplash10-00kf-9000000000-c1a5a95ba96a67b1ba322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 40V, Negative-QTOFsplash10-014l-9000000000-9e73a4d953dfba3f6c332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 10V, Positive-QTOFsplash10-03di-0900000000-d4a74b04c02274bbc3fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 20V, Positive-QTOFsplash10-03di-3900000000-140437231188514905cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Triazine-2,4-diamine 40V, Positive-QTOFsplash10-0v4l-9000000000-91b509704a6f57faf4172021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10005
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10435
PDB IDNot Available
ChEBI ID38071
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]