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

• ChemBase ID: 235280
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: n1(c(nnc1S)CN1C(=O)CCCCC1)CC
• Canonical SMILES: CCn1c(nnc1S)CN1CCCCCC1=O
• InChI: InChI=1S/C11H18N4OS/c1-2-15-9(12-13-11(15)17)8-14-7-5-3-4-6-10(14)16/h2-8H2,1H3,(H,13,17)
• InChIKey: YQEYBUZYQZMNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357820
• PubChem SID: 164291190
• PubChem CID: 2512402

CALCULATED PROPERTIES

• Acid pKa: 7.878183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60808116
• LogD (pH = 7.4): 0.49056795
• Log P: 0.60986316
• Molar Refractivity: 70.5956 cm^3
• Polarizability: 26.329813 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%