2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 253447
• Molecular Formular: C8H8N4OS2
• Molecular Mass: 240.30532
• Monoisotopic Mass: 240.0139529
• SMILES: n1(c(nnc1S)c1sccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C8H8N4OS2/c9-6(13)4-12-7(10-11-8(12)14)5-2-1-3-15-5/h1-3H,4H2,(H2,9,13)(H,11,14)
• InChIKey: MGKUGDOZXQSBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-sulfanyl-5-(thiophen-2-yl)-1,2,4-triazol-4-yl]acetamide
• Synonyms: 2-(3-mercapto-5-thien-2-yl-4H-1,2,4-triazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD09040510
• PubChem SID: 164309357
• PubChem CID: 16227823

CALCULATED PROPERTIES

• Acid pKa: 7.6785765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3656375
• LogD (pH = 7.4): 0.19319704
• Log P: 0.36841637
• Molar Refractivity: 71.5071 cm^3
• Polarizability: 23.217947 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): -2.12

Product Information

• Purity: 95%