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

• ChemBase ID: 253450
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1(c(nnc1CCC(=O)N)S)CC1OCCC1
• Canonical SMILES: NC(=O)CCc1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C10H16N4O2S/c11-8(15)3-4-9-12-13-10(17)14(9)6-7-2-1-5-16-7/h7H,1-6H2,(H2,11,15)(H,13,17)
• InChIKey: PFSWSBBXRMEJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040513
• PubChem SID: 164309360
• PubChem CID: 16227826

CALCULATED PROPERTIES

• Acid pKa: 7.7431836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54741526
• LogD (pH = 7.4): -0.70013577
• Log P: -0.5449687
• Molar Refractivity: 67.0197 cm^3
• Polarizability: 25.230034 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.304

Product Information

• Purity: 95%