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

• ChemBase ID: 375458
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1(c(=O)[nH]nc1CCC)c1c(Cl)cccc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1c1ccccc1Cl
• InChI: InChI=1S/C11H12ClN3O/c1-2-5-10-13-14-11(16)15(10)9-7-4-3-6-8(9)12/h3-4,6-7H,2,5H2,1H3,(H,14,16)
• InChIKey: OYDAKNIAGGQRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.070896
• LogD (pH = 7.4): 3.0686026
• Log P: 3.0709252
• Molar Refractivity: 61.8726 cm^3
• Polarizability: 23.77296 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -3.98
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 3