5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride

C10H7ClF3N3O2S — CID 50991177

IUPAC5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H7ClF3N3O2S/c1-5-2-6(12)7(3-8(5)20(11,18)19)17-4-15-10(16-17)9(13)14/h2-4,9H,1H3
InChIKeyKFIPGEVQLSPYPE-UHFFFAOYSA-N
MW325.70 g/mol
LogP2.58
Rot. Bonds3

About 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride

5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride (PubChem CID 50991177) has the molecular formula C10H7ClF3N3O2S and a molecular weight of 325.70 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride
PubChem CID50991177
Molecular FormulaC10H7ClF3N3O2S
Molecular Weight325.70 g/mol
Exact Mass324.99
IUPAC Name5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H7ClF3N3O2S/c1-5-2-6(12)7(3-8(5)20(11,18)19)17-4-15-10(16-17)9(13)14/h2-4,9H,1H3
InChIKeyKFIPGEVQLSPYPE-UHFFFAOYSA-N
XLogP2.58
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride 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 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride (CID 50991177) is 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride is Cc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride?
The InChIKey is KFIPGEVQLSPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O2S/c1-5-2-6(12)7(3-8(5)20(11,18)19)17-4-15-10(16-17)9(13)14/h2-4,9H,1H3.
What are the key properties of 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride?
5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride has a molecular weight of 325.70 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 50991177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).