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

• ChemBase ID: 455769
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(=O)[nH]nc1CCCC)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1n[nH]c(=O)n1c1cccc(c1)OC
• InChI: InChI=1S/C13H17N3O2/c1-3-4-8-12-14-15-13(17)16(12)10-6-5-7-11(9-10)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
• InChIKey: SSGYDAOMFJKGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.753749
• LogD (pH = 7.4): 2.7514756
• Log P: 2.753778
• Molar Refractivity: 68.132 cm^3
• Polarizability: 26.228668 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.82
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5