3-butyl-4-(3-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 615750
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(=O)[nH]nc1CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCc1n[nH]c(=O)n1c1cccc(c1)C
• InChI: InChI=1S/C13H17N3O/c1-3-4-8-12-14-15-13(17)16(12)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
• InChIKey: VJRCNBKHYGIDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4248416
• LogD (pH = 7.4): 3.4225705
• Log P: 3.4248707
• Molar Refractivity: 66.71 cm^3
• Polarizability: 25.46548 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.88
• LOG S: -4.2
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4