4-amino-5-(5-methyl-1-benzofuran-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 286499
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: c1(n(c(nn1)S)N)c1oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)c1nnc(n1N)S
• InChI: InChI=1S/C11H10N4OS/c1-6-2-3-8-7(4-6)5-9(16-8)10-13-14-11(17)15(10)12/h2-5H,12H2,1H3,(H,14,17)
• InChIKey: CXFZPSOLQNRQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(5-methyl-1-benzofuran-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-(5-methyl-1-benzofuran-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD16284458
• PubChem SID: 180672030
• PubChem CID: 55013035

CALCULATED PROPERTIES

• Acid pKa: 7.806645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3214114
• LogD (pH = 7.4): 1.1861742
• Log P: 1.3234985
• Molar Refractivity: 81.4683 cm^3
• Polarizability: 26.891706 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%