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

C11H8F3N3O3S — CID 62882100

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCn1c(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H8F3N3O3S/c1-17-9(20)15-16-10(17)21-5-2-3-6(8(18)19)7(4-5)11(12,13)14/h2-4H,1H3,(H,15,20)(H,18,19)
InChIKeyJJAHTWBOTRIEPA-UHFFFAOYSA-N
MW319.26 g/mol
LogP1.98
Rot. Bonds3

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

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 62882100) has the molecular formula C11H8F3N3O3S and a molecular weight of 319.26 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID62882100
Molecular FormulaC11H8F3N3O3S
Molecular Weight319.26 g/mol
Exact Mass319.02
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCn1c(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H8F3N3O3S/c1-17-9(20)15-16-10(17)21-5-2-3-6(8(18)19)7(4-5)11(12,13)14/h2-4H,1H3,(H,15,20)(H,18,19)
InChIKeyJJAHTWBOTRIEPA-UHFFFAOYSA-N
XLogP1.98
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 62882100) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is Cn1c(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is JJAHTWBOTRIEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3S/c1-17-9(20)15-16-10(17)21-5-2-3-6(8(18)19)7(4-5)11(12,13)14/h2-4H,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 319.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62882100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).