2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 449023
• Molecular Formular: C8H11N7OS2
• Molecular Mass: 285.34924
• Monoisotopic Mass: 285.04665001
• SMILES: s1c(nnc1N)SCC(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(NCc1n[nH]c(n1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C8H11N7OS2/c1-4-11-5(13-12-4)2-10-6(16)3-17-8-15-14-7(9)18-8/h2-3H2,1H3,(H2,9,14)(H,10,16)(H,11,12,13)
• InChIKey: SVEBPARLMFSDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044525
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5534895
• LogD (pH = 7.4): -0.56249434
• Log P: -0.55303156
• Molar Refractivity: 72.1717 cm^3
• Polarizability: 25.67924 Å^3
• Polar Surface Area: 122.47 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: -0.51
• LOG S: -2.15
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 5