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

C11H10F3N3S — CID 42633943

IUPAC2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C11H10F3N3S/c1-6-3-7(2)9(18)4-8(6)17-5-15-10(16-17)11(12,13)14/h3-5,18H,1-2H3
InChIKeyAFSGREPEZMZFJB-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.19
Rot. Bonds1

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

2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 42633943) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID42633943
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C11H10F3N3S/c1-6-3-7(2)9(18)4-8(6)17-5-15-10(16-17)11(12,13)14/h3-5,18H,1-2H3
InChIKeyAFSGREPEZMZFJB-UHFFFAOYSA-N
XLogP3.19
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol 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]benzenethiol?
The IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 42633943) is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is Cc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1S.
What is the InChIKey of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is AFSGREPEZMZFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-6-3-7(2)9(18)4-8(6)17-5-15-10(16-17)11(12,13)14/h3-5,18H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 273.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 42633943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).