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

• ChemBase ID: 253524
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1(c(nnc1S)c1occc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C9H10N4O2S/c10-7(14)3-4-13-8(11-12-9(13)16)6-2-1-5-15-6/h1-2,5H,3-4H2,(H2,10,14)(H,12,16)
• InChIKey: GWAQQAMBXICEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040562
• PubChem SID: 164309434
• PubChem CID: 16227873

CALCULATED PROPERTIES

• Acid pKa: 7.528655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11537462
• LogD (pH = 7.4): -0.34098417
• Log P: -0.111472294
• Molar Refractivity: 71.7075 cm^3
• Polarizability: 23.268026 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.911

Product Information

• Purity: 95%