5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 540240
• Molecular Formular: C9H8N6OS2
• Molecular Mass: 280.32942
• Monoisotopic Mass: 280.02010091
• SMILES: c1(nc(on1)CSc1nc(n[nH]1)N)c1sccc1
• Canonical SMILES: Nc1n[nH]c(n1)SCc1onc(n1)c1cccs1
• InChI: InChI=1S/C9H8N6OS2/c10-8-12-9(14-13-8)18-4-6-11-7(15-16-6)5-2-1-3-17-5/h1-3H,4H2,(H3,10,12,13,14)
• InChIKey: OHYYOPIHCUKAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1495829
• LogD (pH = 7.4): 2.1495774
• Log P: 2.149614
• Molar Refractivity: 82.8024 cm^3
• Polarizability: 26.075638 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.58
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 4