2-({7-benzyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetamide

• ChemBase ID: 28166
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c12n(c(nn2)SCC(=O)N)c2c(n1Cc1ccccc1)cccc2
• Canonical SMILES: NC(=O)CSc1nnc2n1c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C17H15N5OS/c18-15(23)11-24-17-20-19-16-21(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)22(16)17/h1-9H,10-11H2,(H2,18,23)
• InChIKey: LLGJISQLOCRPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-benzyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({7-benzyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetamide
• Synonyms: 2-[(9-Benzyl-9H-[1,2,4]triazolo[4,3-a]-benzimidazol-3-yl)thio]acetamide

Database IDs

• MDL Number: MFCD04206107
• PubChem SID: 160991473
• PubChem CID: 1457630

CALCULATED PROPERTIES

• Acid pKa: 15.6425705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0095694
• LogD (pH = 7.4): 2.0095997
• Log P: 2.0096
• Molar Refractivity: 107.4761 cm^3
• Polarizability: 36.93462 Å^3
• Polar Surface Area: 78.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false