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

• ChemBase ID: 653027
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nnc(n1c1cccc(c1)C)SCC(=O)O)C
• InChI: InChI=1S/C15H19N3O2S/c1-10(2)7-13-16-17-15(21-9-14(19)20)18(13)12-6-4-5-11(3)8-12/h4-6,8,10H,7,9H2,1-3H3,(H,19,20)
• InChIKey: IGUZSODQLACMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1863422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9867686
• LogD (pH = 7.4): 0.27740103
• Log P: 3.323685
• Molar Refractivity: 95.9454 cm^3
• Polarizability: 32.85193 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.5
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6