3-[4-(1-methoxyethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 528978
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(nc(n[nH]1)c1ccc(cc1)C(OC)C)C(=O)N
• Canonical SMILES: COC(c1ccc(cc1)c1n[nH]c(n1)C(=O)N)C
• InChI: InChI=1S/C12H14N4O2/c1-7(18-2)8-3-5-9(6-4-8)11-14-12(10(13)17)16-15-11/h3-7H,1-2H3,(H2,13,17)(H,14,15,16)
• InChIKey: OXLPWHZPZUZFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methoxyethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-[4-(1-methoxyethyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-[4-(1-methoxyethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.3733253
• LogD (pH = 7.4): 0.8493494
• Log P: 1.387512
• Molar Refractivity: 78.8721 cm^3
• Polarizability: 25.59729 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.9659934
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.9
• LOG S: -1.76
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2