3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 482004
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n1(c(=O)[nH]nc1CCCO)c1ccc(cc1)OC
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1ccc(cc1)OC
• InChI: InChI=1S/C12H15N3O3/c1-18-10-6-4-9(5-7-10)15-11(3-2-8-16)13-14-12(15)17/h4-7,16H,2-3,8H2,1H3,(H,14,17)
• InChIKey: SXCKNKCJUCUHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(3-hydroxypropyl)-4-(4-methoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(3-hydroxypropyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8725017
• LogD (pH = 7.4): 0.8702313
• Log P: 0.8725307
• Molar Refractivity: 65.4597 cm^3
• Polarizability: 25.043358 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.640875

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -1.69
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5