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

• ChemBase ID: 243929
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: c1(n(c(nn1)S)c1cnccc1)CN1C(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCN1Cc1nnc(n1c1cccnc1)S
• InChI: InChI=1S/C14H17N5OS/c20-13-6-2-1-3-8-18(13)10-12-16-17-14(21)19(12)11-5-4-7-15-9-11/h4-5,7,9H,1-3,6,8,10H2,(H,17,21)
• InChIKey: CMFNUSXFKZQUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655253
• PubChem SID: 164299839
• PubChem CID: 4961740

CALCULATED PROPERTIES

• Acid pKa: 7.704704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12095496
• LogD (pH = 7.4): -0.15781279
• Log P: 0.0134
• Molar Refractivity: 93.787 cm^3
• Polarizability: 32.082043 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%