5-(2H-1,3-benzodioxol-5-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazin-3-amine

• ChemBase ID: 345334
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)Nc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N7O2/c1-10(6-22-8-16-7-18-22)19-15-20-12(5-17-21-15)11-2-3-13-14(4-11)24-9-23-13/h2-5,7-8,10H,6,9H2,1H3,(H,19,20,21)
• InChIKey: UQFHKHBLXXPUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.832701
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8371172
• LogD (pH = 7.4): 0.8374691
• Log P: 0.8374751
• Molar Refractivity: 99.8418 cm^3
• Polarizability: 33.20116 Å^3
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.61
• LOG S: -2.7
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5