2-({5-[(4-hydroxyphenyl)methyl]-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 430944
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccc(cc1)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H19N3O3S/c1-13(15-5-3-2-4-6-15)22-17(11-14-7-9-16(23)10-8-14)20-21-19(22)26-12-18(24)25/h2-10,13,23H,11-12H2,1H3,(H,24,25)
• InChIKey: RIBPUMKKZAIPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -4.2

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8153863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6932403
• LogD (pH = 7.4): 0.12993659
• Log P: 3.2799187
• Molar Refractivity: 102.765 cm^3
• Polarizability: 38.693634 Å^3
• Polar Surface Area: 88.24 Å^2