1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

C12H16FN5O2S — CID 3839758

IUPAC1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H16FN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyZMPYAJJCEKOLOI-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.79
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (PubChem CID 3839758) has the molecular formula C12H16FN5O2S and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
PubChem CID3839758
Molecular FormulaC12H16FN5O2S
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H16FN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyZMPYAJJCEKOLOI-UHFFFAOYSA-N
XLogP0.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

N~3~,N~3~,N~5~,N~5~-tetramethyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-1H-1,2,4-triazole-3,5-diamine
CID 1488378
N1-[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]-2,4-difluorobenzene-1-sulfonamide
CID 2805442
N-[1,2,4]Triazol-4-yl-benzenesulfonamide
CID 555204
4-fluoro-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 2851327
N-[1-[(4-chlorophenyl)sulfonyl]-3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N,N-dimethylamine
CID 3307856
N-[1-[(4-bromophenyl)sulfonyl]-3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N,N-dimethylamine
CID 3622552
1-(phenylsulfonyl)-1H-1,2,4-triazol-3-amine
CID 697181
N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 71917724
4-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 71969278
1H-1,2,4-Triazole, 1-(phenylsulfonyl)-
CID 4418200
2,4-difluoro-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 19683360
2,5-difluoro-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 19683361

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (CID 3839758) is 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The InChIKey is ZMPYAJJCEKOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine has a molecular weight of 313.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 3839758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).