3-amino-N-[2-(morpholin-4-yl)butyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 721214
• Molecular Formular: C11H20N6O2
• Molecular Mass: 268.3155
• Monoisotopic Mass: 268.16477391
• SMILES: n1c([nH]nc1N)C(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H20N6O2/c1-2-8(17-3-5-19-6-4-17)7-13-10(18)9-14-11(12)16-15-9/h8H,2-7H2,1H3,(H,13,18)(H3,12,14,15,16)
• InChIKey: PCLRIJFFXUAVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-(morpholin-4-yl)butyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-[2-(morpholin-4-yl)butyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-(2-morpholin-4-ylbutyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9731016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3357168
• LogD (pH = 7.4): -0.51360214
• Log P: -0.51287585
• Molar Refractivity: 73.0546 cm^3
• Polarizability: 26.545702 Å^3
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.92
• LOG S: -1.68
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 5