3-(1-benzofuran-2-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 614544
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: n1c(nn(c1N(C)C)C)c1oc2c(c1)cccc2
• Canonical SMILES: CN(c1nc(nn1C)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C13H14N4O/c1-16(2)13-14-12(15-17(13)3)11-8-9-6-4-5-7-10(9)18-11/h4-8H,1-3H3
• InChIKey: VNOWPXRCMWSYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N,N,2-trimethyl-1,2,4-triazol-3-amine
• Synonyms: 3-(1-benzofuran-2-yl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0695922
• LogD (pH = 7.4): 3.0696113
• Log P: 3.0696115
• Molar Refractivity: 92.1671 cm^3
• Polarizability: 27.510609 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.42
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 2