N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide

C16H12FN5O2S — CID 75386497

IUPACN-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C16H12FN5O2S/c1-11-2-7-15(14(17)8-11)25(23,24)21-16-19-10-22(20-16)13-5-3-12(9-18)4-6-13/h2-8,10H,1H3,(H,20,21)
InChIKeyCUXWLHXDTJYLOF-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.39
Rot. Bonds4

About N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide

N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide (PubChem CID 75386497) has the molecular formula C16H12FN5O2S and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide
PubChem CID75386497
Molecular FormulaC16H12FN5O2S
Molecular Weight357.37 g/mol
Exact Mass357.07
IUPAC NameN-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C16H12FN5O2S/c1-11-2-7-15(14(17)8-11)25(23,24)21-16-19-10-22(20-16)13-5-3-12(9-18)4-6-13/h2-8,10H,1H3,(H,20,21)
InChIKeyCUXWLHXDTJYLOF-UHFFFAOYSA-N
XLogP2.39
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methylthiophene-2-sulfonamide
CID 154751289
4-cyano-2-fluoro-N-[5-(1-methylimidazol-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 75441801
N-ethyl-2-fluoro-4-methylbenzenesulfonamide
CID 130158865
N-[4-cyano-2-[(2,4-difluorophenyl)sulfonylamino]phenyl]-2,4-difluorobenzenesulfonamide
CID 70140206
3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 75453407
2-(4-methylphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873717
4-cyano-2-fluoro-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 75451074
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
N-(2-aminoethyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 86814122
N-(1-ethyl-3-methylpyrazol-4-yl)-2,4-difluorobenzenesulfonamide
CID 22209237
1-ethyl-3,5-dimethyl-N-(1-phenyl-1,2,4-triazol-3-yl)pyrazole-4-sulfonamide
CID 75519495
N-(2-amino-2-ethylbutyl)-2-fluoro-4-methylbenzenesulfonamide
CID 119989897

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide (CID 75386497) is N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)c(F)c1.
What is the InChIKey of N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide?
The InChIKey is CUXWLHXDTJYLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2S/c1-11-2-7-15(14(17)8-11)25(23,24)21-16-19-10-22(20-16)13-5-3-12(9-18)4-6-13/h2-8,10H,1H3,(H,20,21).
What are the key properties of N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide?
N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide has a molecular weight of 357.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 75386497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).