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

C12H10F3N3O3S — CID 22723912

IUPAC2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid
SMILESCn1nc(Sc2cc(C(F)(F)F)ccc2C(=O)O)n(C)c1=O
InChIInChI=1S/C12H10F3N3O3S/c1-17-10(16-18(2)11(17)21)22-8-5-6(12(13,14)15)3-4-7(8)9(19)20/h3-5H,1-2H3,(H,19,20)
InChIKeyYWSINAQOHXTTMZ-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.99
Rot. Bonds3

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

2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 22723912) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid
PubChem CID22723912
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid
SMILESCn1nc(Sc2cc(C(F)(F)F)ccc2C(=O)O)n(C)c1=O
InChIInChI=1S/C12H10F3N3O3S/c1-17-10(16-18(2)11(17)21)22-8-5-6(12(13,14)15)3-4-7(8)9(19)20/h3-5H,1-2H3,(H,19,20)
InChIKeyYWSINAQOHXTTMZ-UHFFFAOYSA-N
XLogP1.99
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid (CID 22723912) is 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid is Cn1nc(Sc2cc(C(F)(F)F)ccc2C(=O)O)n(C)c1=O.
What is the InChIKey of 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is YWSINAQOHXTTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-17-10(16-18(2)11(17)21)22-8-5-6(12(13,14)15)3-4-7(8)9(19)20/h3-5H,1-2H3,(H,19,20).
What are the key properties of 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid?
2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 333.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22723912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).