3-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 734360
• Molecular Formular: C10H13N5OS
• Molecular Mass: 251.30812
• Monoisotopic Mass: 251.08408106
• SMILES: c1(nc(n[nH]1)N)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C10H13N5OS/c1-6(7-4-3-5-17-7)15(2)9(16)8-12-10(11)14-13-8/h3-6H,1-2H3,(H3,11,12,13,14)
• InChIKey: YXUABPGGRAKBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-methyl-N-[1-(thiophen-2-yl)ethyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-methyl-N-[1-(2-thienyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8286085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.16825
• LogD (pH = 7.4): 1.0365924
• Log P: 1.1702371
• Molar Refractivity: 67.8362 cm^3
• Polarizability: 24.096867 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.52
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3