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

• ChemBase ID: 571375
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: n1c(n[nH]c1SCC(=O)NCc1cc2c(scc2)cc1)N
• Canonical SMILES: O=C(CSc1[nH]nc(n1)N)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C13H13N5OS2/c14-12-16-13(18-17-12)21-7-11(19)15-6-8-1-2-10-9(5-8)3-4-20-10/h1-5H,6-7H2,(H,15,19)(H3,14,16,17,18)
• InChIKey: SUWYIWLQPZHSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448834
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9370872
• LogD (pH = 7.4): 1.9370799
• Log P: 1.9371182
• Molar Refractivity: 86.7019 cm^3
• Polarizability: 32.95477 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.12
• LOG S: -3.3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5