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

• ChemBase ID: 527777
• Molecular Formular: C8H11N7OS3
• Molecular Mass: 317.41424
• Monoisotopic Mass: 317.01872101
• SMILES: s1c(nnc1N)SCC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCSc1ncn[nH]1
• InChI: InChI=1S/C8H11N7OS3/c9-6-13-15-8(19-6)18-3-5(16)10-1-2-17-7-11-4-12-14-7/h4H,1-3H2,(H2,9,13)(H,10,16)(H,11,12,14)
• InChIKey: QRJDDXJLTSMEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075127
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.033591323
• LogD (pH = 7.4): -0.31534478
• Log P: -0.028367097
• Molar Refractivity: 80.1321 cm^3
• Polarizability: 28.821259 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.14
• LOG S: -2.94
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 7