4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid

C11H8F3N3O2S — CID 62701094

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCn1cnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2S/c1-17-5-15-16-10(17)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyNCFONVWAAJDHKL-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.68
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 62701094) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID62701094
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCn1cnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2S/c1-17-5-15-16-10(17)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyNCFONVWAAJDHKL-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 62701094) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is Cn1cnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is NCFONVWAAJDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-17-5-15-16-10(17)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62701094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).