5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid

• ChemBase ID: 584495
• Molecular Formular: C13H10N4O2S
• Molecular Mass: 286.3091
• Monoisotopic Mass: 286.05244658
• SMILES: n1(c2ncc(c3sc(cc3)C(=O)O)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H10N4O2S/c1-8-4-9(10-2-3-11(20-10)13(18)19)5-14-12(8)17-6-15-16-7-17/h2-7H,1H3,(H,18,19)
• InChIKey: VSEORDLOSQOGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid
• Synonyms: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.13989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24906825
• LogD (pH = 7.4): -1.5316498
• Log P: 1.0502945
• Molar Refractivity: 86.4868 cm^3
• Polarizability: 28.709204 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.94
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3