1-{[4-(pyridin-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 245434
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: n1(c(nnc1S)CN1C(=O)CCC1)c1ncccc1
• Canonical SMILES: O=C1CCCN1Cc1nnc(n1c1ccccn1)S
• InChI: InChI=1S/C12H13N5OS/c18-11-5-3-7-16(11)8-10-14-15-12(19)17(10)9-4-1-2-6-13-9/h1-2,4,6H,3,5,7-8H2,(H,15,19)
• InChIKey: DUBSWAMSQURHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(pyridin-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[4-(pyridin-2-yl)-5-sulfanyl-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-[(5-mercapto-4-pyridin-2-yl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD06655292
• PubChem SID: 164301344
• PubChem CID: 4961845

CALCULATED PROPERTIES

• Acid pKa: 7.6052055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.085908435
• LogD (pH = 7.4): -0.28353179
• Log P: -0.0806
• Molar Refractivity: 84.8985 cm^3
• Polarizability: 27.754236 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.901

Product Information

• Purity: 95%