4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase ID: 664806
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n1c(n[nH]c1c1ccc(C(=O)N)cc1)C1CCOCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C14H16N4O2/c15-12(19)9-1-3-10(4-2-9)13-16-14(18-17-13)11-5-7-20-8-6-11/h1-4,11H,5-8H2,(H2,15,19)(H,16,17,18)
• InChIKey: BIVYEMANIOTOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]benzamide
• IUPAC Traditional name: 4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.04102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.28156
• LogD (pH = 7.4): 1.1962255
• Log P: 1.2828367
• Molar Refractivity: 86.4746 cm^3
• Polarizability: 28.456882 Å^3
• Polar Surface Area: 93.89 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: 0.82
• LOG S: -1.89
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3