2-{[5-(2,2-dimethylcyclopropyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 765913
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1(c(C2C(C2)(C)C)nnc1SCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)C1CC1(C)C
• InChI: InChI=1S/C16H19N3O2S/c1-10-6-4-5-7-12(10)19-14(11-8-16(11,2)3)17-18-15(19)22-9-13(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)
• InChIKey: ROSKQADJSYHCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2,2-dimethylcyclopropyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2,2-dimethylcyclopropyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(2,2-dimethylcyclopropyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1292987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.868528
• LogD (pH = 7.4): 0.17548645
• Log P: 3.2584238
• Molar Refractivity: 98.5918 cm^3
• Polarizability: 33.96542 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.83
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5