N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C16H13F3N4O2S — CID 22771762

IUPACN-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)13-6-4-5-12(9-13)10-23-11-20-15(21-23)22-26(24,25)14-7-2-1-3-8-14/h1-9,11H,10H2,(H,21,22)
InChIKeyKXQPWPGNIOWTCE-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.15
Rot. Bonds5

About N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771762) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771762
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC NameN-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C16H13F3N4O2S/c17-16(18,19)13-6-4-5-12(9-13)10-23-11-20-15(21-23)22-26(24,25)14-7-2-1-3-8-14/h1-9,11H,10H2,(H,21,22)
InChIKeyKXQPWPGNIOWTCE-UHFFFAOYSA-N
XLogP3.15
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771762) is N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is KXQPWPGNIOWTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c17-16(18,19)13-6-4-5-12(9-13)10-23-11-20-15(21-23)22-26(24,25)14-7-2-1-3-8-14/h1-9,11H,10H2,(H,21,22).
What are the key properties of N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 382.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).