3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C15H13FN4O2S — CID 39000623

IUPAC3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1
InChIInChI=1S/C15H13FN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2
InChIKeyULCKKCWCTLYPTB-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.27
Rot. Bonds5

About 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 39000623) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID39000623
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1
InChIInChI=1S/C15H13FN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2
InChIKeyULCKKCWCTLYPTB-UHFFFAOYSA-N
XLogP2.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[5-amino-1-(2,6-difluorobenzyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
CID 5330809
N-ethyl-4-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 847847
4-[[5-Amino-2-(2,6-difluorobenzenecarbothioyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398554
N-Phenethyl-4-tetrazol-1-yl-benzenesulfonamide
CID 24793339
N-[(4-Fluorophenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-YL)benzene-1-sulfonamide
CID 23607719
4-Fluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 599796
4-Fluoro-N-{4-[(1H-1,2,4-triazol-1-YL)methyl]phenyl}benzene-1-sulfonamide
CID 17171321
3-Chloro-4-fluoro-N-{4-[(1H-1,2,4-triazol-1-YL)methyl]phenyl}benzene-1-sulfonamide
CID 17171324
2-Fluoro-N-{4-[(1H-1,2,4-triazol-1-YL)methyl]phenyl}benzene-1-sulfonamide
CID 39000599
3,4-Difluoro-N-{4-[(1H-1,2,4-triazol-1-YL)methyl]phenyl}benzene-1-sulfonamide
CID 39000611
2,4-difluoro-N-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}benzene-1-sulfonamide
CID 39000625
3,5-Difluoro-N-{4-[(1H-1,2,4-triazol-1-YL)methyl]phenyl}benzene-1-sulfonamide
CID 39833381

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 39000623) is 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is ULCKKCWCTLYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-13-2-1-3-15(8-13)23(21,22)19-14-6-4-12(5-7-14)9-20-11-17-10-18-20/h1-8,10-11,19H,9H2.
What are the key properties of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 332.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 39000623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).