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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:48 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034852

Secondary Accession Numbers

HMDB34852

Metabolite Identification

Common Name

Sulfentrazone

Description

Sulfentrazone, also known as F6285 or authority, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review a significant number of articles have been published on Sulfentrazone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034852
     RDKit          3D
Sulfentrazone
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.5693    0.3730   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.2774   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.6231   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.4390   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2155   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.6636   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.3915   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.7974    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.8232    0.7429 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3364    1.9845   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.0825    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.0374    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.7105   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -3.6722   -0.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.2978   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -2.5391   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -3.2489   -1.0958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.5979    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.0957    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.0340    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    2.1345    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.8375   -0.0882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.9648    1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.9209   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.6344   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.9546   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3715    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -1.4035    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.8696   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5557   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.3630   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -4.3310   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.6898    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20  2  1  0
 16  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 15 32  1  0
 21 33  1  0
M  END


  Mrv0541 05061308052D          

 23 24  0  0  0  0            999 V2000
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034852

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

> <INCHI_KEY>
OORLZFUTLGXMEF-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2F2N4O3S

> <MOLECULAR_WEIGHT>
387.19

> <EXACT_MASS>
385.98187272

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76146964338977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.0534389419999997

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320682908268495

> <JCHEM_PKA_STRONGEST_BASIC>
-9.38467324422548

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
79.03829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfentrazone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034852
     RDKit          3D
Sulfentrazone
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.5693    0.3730   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.2774   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.6231   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.4390   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2155   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.6636   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.3915   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.7974    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.8232    0.7429 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3364    1.9845   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.0825    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.0374    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.7105   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -3.6722   -0.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.2978   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -2.5391   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -3.2489   -1.0958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.5979    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.0957    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.0340    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    2.1345    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.8375   -0.0882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.9648    1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.9209   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.6344   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.9546   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3715    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -1.4035    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.8696   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5557   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.3630   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -4.3310   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.6898    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20  2  1  0
 16  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 15 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.009   2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  14.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.334  12.630   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       4.001   8.010   0.000  0.00  0.00          Cl+0
HETATM   14  F   UNK     0       0.285   1.447   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -1.873   3.015   0.000  0.00  0.00           F+0
HETATM   16  N   UNK     0       2.580   5.565   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -1.334  11.090   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.334   6.470   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.874  12.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.206  12.630   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -1.334  12.630   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3    6    7                                                       
CONECT    4    8    9                                                       
CONECT    5    1   16   18                                                  
CONECT    6    3    8   12                                                  
CONECT    7    3    9   13                                                  
CONECT    8    4    6   17                                                  
CONECT    9    4    7   19                                                  
CONECT   10   14   15   18                                                  
CONECT   11   18   19   20                                                  
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    5   19                                                       
CONECT   17    8   23                                                       
CONECT   18    5   10   11                                                  
CONECT   19    9   11   16                                                  
CONECT   20   11                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23    2   17   21   22                                             
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0034852
HETATM    1  C1  UNL     1      -4.569   0.373  -1.318  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.212   0.277  -0.678  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.256  -0.623  -0.990  1.00  0.00           N  
HETATM    4  N2  UNL     1      -1.180  -0.439  -0.244  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.013  -1.215  -0.315  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.243  -0.664  -0.005  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.414  -1.391  -0.065  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.672  -0.797   0.261  1.00  0.00           N  
HETATM    9  S1  UNL     1       3.854   0.823   0.743  1.00  0.00           S  
HETATM   10  C6  UNL     1       3.336   1.985  -0.487  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.271   1.082   1.163  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.997   1.037   1.975  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.318  -2.710  -0.452  1.00  0.00           C  
HETATM   14 CL1  UNL     1       3.778  -3.672  -0.543  1.00  0.00          CL  
HETATM   15  C8  UNL     1       1.098  -3.298  -0.772  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.052  -2.539  -0.700  1.00  0.00           C  
HETATM   17 CL2  UNL     1      -1.606  -3.249  -1.096  1.00  0.00          CL  
HETATM   18  C10 UNL     1      -1.466   0.598   0.553  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.717   1.096   1.412  1.00  0.00           O  
HETATM   20  N4  UNL     1      -2.707   1.034   0.287  1.00  0.00           N  
HETATM   21  C11 UNL     1      -3.411   2.135   0.918  1.00  0.00           C  
HETATM   22  F1  UNL     1      -4.042   2.837  -0.088  1.00  0.00           F  
HETATM   23  F2  UNL     1      -2.552   2.965   1.612  1.00  0.00           F  
HETATM   24  H1  UNL     1      -4.504   0.921  -2.281  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.982  -0.634  -1.420  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.226   0.955  -0.656  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.321   0.371   0.299  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.515  -1.403   0.195  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.873   2.870  -0.004  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.703   1.556  -1.266  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.260   2.363  -0.984  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.007  -4.331  -1.076  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.190   1.690   1.587  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   20
CONECT    3    4
CONECT    4    5   18
CONECT    5    6    6   16
CONECT    6    7   27
CONECT    7    8   13   13
CONECT    8    9   28
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   29   30   31
CONECT   13   14   15
CONECT   15   16   16   32
CONECT   16   17
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   23   33
END

HMDB0034852
     RDKit          3D
Sulfentrazone
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.5693    0.3730   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.2774   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.6231   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.4390   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2155   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.6636   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.3915   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.7974    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.8232    0.7429 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3364    1.9845   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.0825    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.0374    1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.7105   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -3.6722   -0.5428 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -3.2978   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -2.5391   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -3.2489   -1.0958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.5979    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.0957    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    1.0340    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    2.1345    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    2.8375   -0.0882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.9648    1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    0.9209   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.6344   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.9546   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3715    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146   -1.4035    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.8696   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.5557   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.3630   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -4.3310   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.6898    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20  2  1  0
 16  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 15 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4'-Dichloro-5'-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulfonanilide	ChEBI
Authority	ChEBI
F 6285	ChEBI
F6285	ChEBI
FMC-97285	ChEBI
N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide	ChEBI
2',4'-Dichloro-5'-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulphonanilide	Generator
N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulphonamide	Generator
Sulphentrazone	Generator
Boral	HMDB
FMC 6285	HMDB
FMC 97285	HMDB
N-[2,4-dichloro-5-[4-(Difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide, 9ci	HMDB
N-(2,4-dichloro-5-(4-(Difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl)methanesulfonamide	MeSH, HMDB

Chemical Formula

C₁₁H₁₀Cl₂F₂N₄O₃S

Average Molecular Weight

387.19

Monoisotopic Molecular Weight

385.98187272

IUPAC Name

N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

Traditional Name

sulfentrazone

CAS Registry Number

122836-35-5

SMILES

CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1

InChI Identifier

InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

InChI Key

OORLZFUTLGXMEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Sulfanilide
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid amide
Organosulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Organosulfonic acid or derivatives
Sulfonyl
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Alkyl fluoride
Alkyl halide
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:9339 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0099 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.08 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.04 m³·mol⁻¹	ChemAxon
Polarizability	32.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.879	30932474
DeepCCS	[M-H]-	178.521	30932474
DeepCCS	[M-2H]-	212.551	30932474
DeepCCS	[M+Na]+	187.778	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfentrazone	CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1	3742.1	Standard polar	33892256
Sulfentrazone	CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1	2528.9	Standard non polar	33892256
Sulfentrazone	CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1	2473.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfentrazone,1TMS,isomer #1	CC1=NN(C2=CC(N([Si](C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F	2452.4	Semi standard non polar	33892256
Sulfentrazone,1TMS,isomer #1	CC1=NN(C2=CC(N([Si](C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F	2669.0	Standard non polar	33892256
Sulfentrazone,1TBDMS,isomer #1	CC1=NN(C2=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F	2639.5	Semi standard non polar	33892256
Sulfentrazone,1TBDMS,isomer #1	CC1=NN(C2=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C(Cl)C=C2Cl)C(=O)N1C(F)F	2908.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufu-4192000000-f059ef33d7c30a209f19	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfentrazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-001i-0009000000-8d7568182cef593a8bb1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-053r-0009000000-cd98c9d2ee300646e500	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0a4i-0239000000-d20b937954f74e3f7407	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0002-1950000000-a411134ee1352c2a5097	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0002-1910000000-a1624ef5aeacc3fe3324	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0f92-3900000000-03514172b0ed695cef58	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0ir0-9500000000-569f8543449a50b1fe9a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-03k9-9100000000-3ade0badd8da34535e72	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , negative-QTOF	splash10-0229-9000000000-5b631d384d3b3afb6430	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-000i-0009000000-6c47a58ba6b380300df2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-0a4i-0029000000-0117ed46b02f5d3e03ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-05i0-0792000000-4ec2faab3eaa121f3dce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-08ms-0930000000-815f2ffdb90a41479aa2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-0bu9-0900000000-be06dfb81f0a3c22f0c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-0a4r-1900000000-eb07ce65f9f46eaaaa8f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-0bvi-4900000000-1a97063d0a2641b43c5f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-004i-9400000000-d2d5e4a16ad97cf04c14	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone LC-ESI-QFT , positive-QTOF	splash10-004i-9100000000-55e44cf6d8101211706a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfentrazone 45V, Negative-QTOF	splash10-0a4i-0239000000-ecb6ce87deef410192f3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 10V, Positive-QTOF	splash10-000i-0109000000-d5c31237a023e6f3fbab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 20V, Positive-QTOF	splash10-0a4i-3596000000-9c291916764a89007efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 40V, Positive-QTOF	splash10-0aou-9700000000-a707b32ad868a7a9df33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 10V, Negative-QTOF	splash10-001i-5009000000-a85338bf048b7cd6e52e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 20V, Negative-QTOF	splash10-07f3-9217000000-34ca7311a8672a531ac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfentrazone 40V, Negative-QTOF	splash10-00or-9200000000-b3954fec619733f71fc8	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013418

KNApSAcK ID

Not Available

Chemspider ID

77887

KEGG Compound ID

C11125

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfentrazone

METLIN ID

Not Available

PubChem Compound

86369

PDB ID

Not Available

ChEBI ID

9339

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sulfentrazone (HMDB0034852)

MOL for HMDB0034852 (Sulfentrazone)

3D MOL for HMDB0034852 (Sulfentrazone)

3D SDF for HMDB0034852 (Sulfentrazone)

3D-SDF for HMDB0034852 (Sulfentrazone)

PDB for HMDB0034852 (Sulfentrazone)

3D PDB for HMDB0034852 (Sulfentrazone)

SMILES for HMDB0034852 (Sulfentrazone)

INCHI for HMDB0034852 (Sulfentrazone)

Structure for HMDB0034852 (Sulfentrazone)

3D Structure for HMDB0034852 (Sulfentrazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra