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

• ChemBase ID: 236095
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n1(c(nnc1S)CN1C(=O)CCCCC1)c1ncccc1
• Canonical SMILES: O=C1CCCCCN1Cc1nnc(n1c1ccccn1)S
• InChI: InChI=1S/C14H17N5OS/c20-13-7-2-1-5-9-18(13)10-12-16-17-14(21)19(12)11-6-3-4-8-15-11/h3-4,6,8H,1-2,5,7,9-10H2,(H,17,21)
• InChIKey: OTMSBBSVRZBCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357998
• PubChem SID: 164292005
• PubChem CID: 4461619

CALCULATED PROPERTIES

• Acid pKa: 7.716792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7074366
• LogD (pH = 7.4): 0.5469097
• Log P: 0.712
• Molar Refractivity: 94.1005 cm^3
• Polarizability: 31.423544 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.217

Product Information

• Purity: 95%