3-(aminomethyl)-4-(2-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 338579
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: n1(c(=O)[nH]nc1CN)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: NCc1n[nH]c(=O)n1c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C15H14N4O2/c16-10-14-17-18-15(20)19(14)12-8-4-5-9-13(12)21-11-6-2-1-3-7-11/h1-9H,10,16H2,(H,18,20)
• InChIKey: IFQVRJHRDGQXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.120451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06724652
• LogD (pH = 7.4): 1.5365231
• Log P: 1.7477326
• Molar Refractivity: 77.4404 cm^3
• Polarizability: 30.034227 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.46
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4