2-{5-[(propan-2-ylsulfanyl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 733013
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)CSC(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CSC(C)C)c1ccncc1
• InChI: InChI=1S/C13H16N4O2S/c1-9(2)20-8-11-15-13(10-3-5-14-6-4-10)16-17(11)7-12(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
• InChIKey: DFUMYIVUGYNJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(propan-2-ylsulfanyl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(isopropylsulfanyl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[(isopropylthio)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.12968917
• LogD (pH = 7.4): -1.7005261
• Log P: 1.2607801
• Molar Refractivity: 99.661 cm^3
• Polarizability: 30.272589 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.898772
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.88
• LOG S: -2.54
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5