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

• ChemBase ID: 866072
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: n1(c(=O)[nH]nc1CCCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClN3O2/c12-8-3-1-4-9(7-8)15-10(5-2-6-16)13-14-11(15)17/h1,3-4,7,16H,2,5-6H2,(H,14,17)
• InChIKey: SFUNGOGPBOVZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6342176
• LogD (pH = 7.4): 1.6319444
• Log P: 1.6342467
• Molar Refractivity: 63.8013 cm^3
• Polarizability: 24.421545 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.4
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4