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

• ChemBase ID: 253445
• Molecular Formular: C9H10N4OS2
• Molecular Mass: 254.3319
• Monoisotopic Mass: 254.02960296
• SMILES: n1(c(nnc1S)c1sccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C9H10N4OS2/c10-7(14)3-4-13-8(11-12-9(13)15)6-2-1-5-16-6/h1-2,5H,3-4H2,(H2,10,14)(H,12,15)
• InChIKey: PBKQPKTWRMDFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040509
• PubChem SID: 164309355
• PubChem CID: 16227822

CALCULATED PROPERTIES

• Acid pKa: 7.7579474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6031078
• LogD (pH = 7.4): 0.4545741
• Log P: 0.6054291
• Molar Refractivity: 76.2065 cm^3
• Polarizability: 25.047916 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.441

Product Information

• Purity: 95%