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)acetic acid

• ChemBase ID: 28144
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: c12n(c(nn2)SCC(=O)O)c2c(n1Cc1ccccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C17H14N4O2S/c22-15(23)11-24-17-19-18-16-20(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)21(16)17/h1-9H,10-11H2,(H,22,23)
• InChIKey: BEXUFRXIYHKALR-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)acetic acid
• IUPAC Traditional name: ({7-benzyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid
• Synonyms: [(9-Benzyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD04206118
• PubChem SID: 160991451
• PubChem CID: 1457716

CALCULATED PROPERTIES

• Acid pKa: 3.7828598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1520014
• LogD (pH = 7.4): -0.47349533
• Log P: 2.8744
• Molar Refractivity: 105.6539 cm^3
• Polarizability: 36.234547 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false