3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole

C9H6F3N3OS — CID 140980187

IUPAC3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESO=S(c1ccccc1)c1nncn1C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)15-6-13-14-8(15)17(16)7-4-2-1-3-5-7/h1-6H
InChIKeySFIHONGOCZNAOV-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.92
Rot. Bonds2

About 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole

3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 140980187) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID140980187
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESO=S(c1ccccc1)c1nncn1C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)15-6-13-14-8(15)17(16)7-4-2-1-3-5-7/h1-6H
InChIKeySFIHONGOCZNAOV-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole 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 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole (CID 140980187) is 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole is O=S(c1ccccc1)c1nncn1C(F)(F)F.
What is the InChIKey of 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is SFIHONGOCZNAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)15-6-13-14-8(15)17(16)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole?
3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 261.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 140980187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).