N-[(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide

• ChemBase ID: 115549
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: n1(c(nnc1CNC(=O)C12CC3CC(C1)CC(C2)C3)S)CC
• Canonical SMILES: CCn1c(CNC(=O)C23CC4CC(C3)CC(C2)C4)nnc1S
• InChI: InChI=1S/C16H24N4OS/c1-2-20-13(18-19-15(20)22)9-17-14(21)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12H,2-9H2,1H3,(H,17,21)(H,19,22)
• InChIKey: MZNBZTQJPNXVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106993
• PubChem CID: 33677700

CALCULATED PROPERTIES

• Acid pKa: 7.733835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.870693
• LogD (pH = 7.4): 1.7152202
• Log P: 1.8731688
• Molar Refractivity: 89.3462 cm^3
• Polarizability: 34.067654 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.742

Product Information

• Purity: 95+%