4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid

C11H8F3N3O2S — CID 62702311

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H8F3N3O2S/c1-5-15-10(17-16-5)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-4H,1H3,(H,18,19)(H,15,16,17)
InChIKeyCLUHFWDXVSWVSW-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.98
Rot. Bonds3

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 62702311) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID62702311
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H8F3N3O2S/c1-5-15-10(17-16-5)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-4H,1H3,(H,18,19)(H,15,16,17)
InChIKeyCLUHFWDXVSWVSW-UHFFFAOYSA-N
XLogP2.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 62702311) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is Cc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is CLUHFWDXVSWVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-5-15-10(17-16-5)20-6-2-3-7(9(18)19)8(4-6)11(12,13)14/h2-4H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62702311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).