3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 818296
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)CC
• Canonical SMILES: CCn1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O
• InChI: InChI=1S/C13H15N5O/c1-2-18-12(16-17-13(18)19)8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,14,15)(H,17,19)
• InChIKey: VAAZYYKFOXBCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[2-(1H-benzimidazol-2-yl)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.237491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80007243
• LogD (pH = 7.4): 1.4294202
• Log P: 1.4514028
• Molar Refractivity: 70.4697 cm^3
• Polarizability: 27.953432 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.55
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4