2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride

C11H9F4N3O2S — CID 42633942

IUPAC2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H9F4N3O2S/c1-6-3-7(2)9(21(15,19)20)4-8(6)18-5-16-10(17-18)11(12,13)14/h3-5H,1-2H3
InChIKeyXTKCTTZBYWWTQM-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.56
Rot. Bonds2

About 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride

2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (PubChem CID 42633942) has the molecular formula C11H9F4N3O2S and a molecular weight of 323.27 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
PubChem CID42633942
Molecular FormulaC11H9F4N3O2S
Molecular Weight323.27 g/mol
Exact Mass323.04
IUPAC Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCc1cc(C)c(S(=O)(=O)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H9F4N3O2S/c1-6-3-7(2)9(21(15,19)20)4-8(6)18-5-16-10(17-18)11(12,13)14/h3-5H,1-2H3
InChIKeyXTKCTTZBYWWTQM-UHFFFAOYSA-N
XLogP2.56
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride 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 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (CID 42633942) is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The canonical SMILES for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride is Cc1cc(C)c(S(=O)(=O)F)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The InChIKey is XTKCTTZBYWWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2S/c1-6-3-7(2)9(21(15,19)20)4-8(6)18-5-16-10(17-18)11(12,13)14/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride has a molecular weight of 323.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 42633942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).