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Showing metabocard for Dimethyltriazenoimidazole carboxamide (HMDB0258139)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:21:08 UTC
Update Date2021-09-26 23:14:51 UTC
HMDB IDHMDB0258139
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyltriazenoimidazole carboxamide
DescriptionDimethyltriazenoimidazole carboxamide belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on Dimethyltriazenoimidazole carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyltriazenoimidazole carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyltriazenoimidazole carboxamide 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 HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

  Mrv1652309112121212D          

 13 13  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

HMDB0258139
     RDKit          3D
Dimethyltriazenoimidazole carboxamide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.5986   -0.1204    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.8695   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.2835   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.3977   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.7699    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.1267   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -2.1136   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -2.0442   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.0774    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -0.6912    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    0.3674    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -1.2807   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -0.5089    0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -0.8661   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.6453    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.2934    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    2.4723   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    2.7454    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    2.7925   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.7757   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    1.3377    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    0.1725    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.2880    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

  Mrv1652309112121212D          

 13 13  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258139

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)N=NC1=CN=C(N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6O/c1-12(2)11-10-4-3-8-6(9-4)5(7)13/h3H,1-2H3,(H2,7,13)(H,8,9)

> <INCHI_KEY>
IQBBLPBSHOILKP-UHFFFAOYSA-N

> <FORMULA>
C6H10N6O

> <MOLECULAR_WEIGHT>
182.187

> <EXACT_MASS>
182.091608966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.982968737224148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-2-carboxamide

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.43419440066666704

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.46651790685242

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.060432719607938

> <JCHEM_PKA_STRONGEST_BASIC>
1.1226676906339714

> <JCHEM_POLAR_SURFACE_AREA>
99.73

> <JCHEM_REFRACTIVITY>
49.559799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,3-dimethyltriaz-1-en-1-yl)-3H-imidazole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

HMDB0258139
     RDKit          3D
Dimethyltriazenoimidazole carboxamide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.5986   -0.1204    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.8695   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.2835   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.3977   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.7699    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.1267   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -2.1136   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -2.0442   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.0774    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -0.6912    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    0.3674    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -1.2807   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -0.5089    0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -0.8661   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.6453    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    0.2934    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    2.4723   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    2.7454    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    2.7925   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.7757   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    1.3377    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    0.1725    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.2880    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.393   5.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.393   4.390   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.147  -1.375   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

COMPND    HMDB0258139
HETATM    1  C1  UNL     1      -3.599  -0.120   0.266  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.576   0.869  -0.017  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.854   2.283  -0.109  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.275   0.398  -0.204  1.00  0.00           N  
HETATM    5  N3  UNL     1      -0.912  -0.770   0.123  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.438  -1.127  -0.119  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.945  -2.114  -0.934  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.286  -2.044  -0.815  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.636  -1.077   0.021  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.976  -0.691   0.409  1.00  0.00           C  
HETATM   11  N5  UNL     1       4.242   0.367   1.320  1.00  0.00           N  
HETATM   12  O1  UNL     1       5.010  -1.281  -0.045  1.00  0.00           O  
HETATM   13  N6  UNL     1       1.503  -0.509   0.453  1.00  0.00           N  
HETATM   14  H1  UNL     1      -3.545  -0.866  -0.567  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.278  -0.645   1.209  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.603   0.293   0.357  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.745   2.472  -0.772  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.081   2.745   0.860  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.987   2.793  -0.568  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.337  -2.776  -1.523  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.241   1.338   0.945  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.427   0.172   2.309  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.412   0.288   1.125  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   13
CONECT   10   11   12   12
CONECT   11   21   22
CONECT   13   23
END
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SMILES for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

CN(C)N=NC1=CN=C(N1)C(N)=O
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INCHI for HMDB0258139 (Dimethyltriazenoimidazole carboxamide)

InChI=1S/C6H10N6O/c1-12(2)11-10-4-3-8-6(9-4)5(7)13/h3H,1-2H3,(H2,7,13)(H,8,9)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10N6O
Average Molecular Weight182.187
Monoisotopic Molecular Weight182.091608966
IUPAC Name5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-2-carboxamide
Traditional Name4-(3,3-dimethyltriaz-1-en-1-yl)-3H-imidazole-2-carboxamide
CAS Registry NumberNot Available
SMILES
CN(C)N=NC1=CN=C(N1)C(N)=O
InChI Identifier
InChI=1S/C6H10N6O/c1-12(2)11-10-4-3-8-6(9-4)5(7)13/h3H,1-2H3,(H2,7,13)(H,8,9)
InChI KeyIQBBLPBSHOILKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct Parent2-heteroaryl carboxamides
Alternative Parents
Substituents
  • 2-heteroaryl carboxamide
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Primary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyltriazenoimidazole carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-6900000000-937e57c3d0a7be1535d22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyltriazenoimidazole carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136168449
PDB IDNot Available
ChEBI IDNot Available
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 ]