N-(adamantan-2-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 768041
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: n1c([nH]nc1C)SCC(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H22N4OS/c1-8-16-15(19-18-8)21-7-13(20)17-14-11-3-9-2-10(5-11)6-12(14)4-9/h9-12,14H,2-7H2,1H3,(H,17,20)(H,16,18,19)
• InChIKey: DFOOCVXGCJDVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(adamantan-2-yl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-2-adamantyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2512665
• LogD (pH = 7.4): 2.2029104
• Log P: 2.2519343
• Molar Refractivity: 84.1774 cm^3
• Polarizability: 32.227737 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4