N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)adamantan-1-yl](methylsulfanyl)formamide

• ChemBase ID: 792393
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: C12(c3nc(n[nH]3)Cc3ccccc3)CC3(NC(=O)SC)CC(C1)CC(C2)C3
• Canonical SMILES: CSC(=O)NC12CC3CC(C1)CC(C2)(C3)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-27-19(26)23-21-11-15-7-16(12-21)10-20(9-15,13-21)18-22-17(24-25-18)8-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: JUYWVMOOKMDBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)adamantan-1-yl](methylsulfanyl)formamide
• IUPAC Traditional name: N-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)adamantan-1-yl]methylsulfanylformamide
• Synonyms: S-methyl [3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-adamantyl]thiocarbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.014756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3804927
• LogD (pH = 7.4): 4.290392
• Log P: 4.381838
• Molar Refractivity: 109.1538 cm^3
• Polarizability: 41.830917 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.88
• LOG S: -5.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5