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

• ChemBase ID: 605623
• Molecular Formular: C12H12N8OS2
• Molecular Mass: 348.40668
• Monoisotopic Mass: 348.05754904
• SMILES: n1(c(nnn1)CNC(=O)CSc1sc(nn1)N)c1ccccc1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C12H12N8OS2/c13-11-16-17-12(23-11)22-7-10(21)14-6-9-15-18-19-20(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,16)(H,14,21)
• InChIKey: WQLBXPVOCZMWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163307
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3345281
• LogD (pH = 7.4): 0.3345232
• Log P: 0.33452988
• Molar Refractivity: 91.6207 cm^3
• Polarizability: 33.21977 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -2.91
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 6