3-cyclopropyl-4-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 397224
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1(c(n[nH]c1=O)C1CC1)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C12H11Cl2N3O/c13-9-4-3-8(10(14)5-9)6-17-11(7-1-2-7)15-16-12(17)18/h3-5,7H,1-2,6H2,(H,16,18)
• InChIKey: PMHKLUCRHIOAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-4-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-cyclopropyl-4-[(2,4-dichlorophenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-cyclopropyl-4-(2,4-dichlorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.055398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3761652
• LogD (pH = 7.4): 3.3752894
• Log P: 3.3761764
• Molar Refractivity: 69.6837 cm^3
• Polarizability: 26.817207 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.42
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 3