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

• ChemBase ID: 28167
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: n12c(n(c3c2cccc3)c2ccccc2)nnc1SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnc2n1c1ccccc1n2c1ccccc1)C
• InChI: InChI=1S/C17H14N4O2S/c1-11(15(22)23)24-17-19-18-16-20(12-7-3-2-4-8-12)13-9-5-6-10-14(13)21(16)17/h2-11H,1H3,(H,22,23)
• InChIKey: ZECZDCGZTWKZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06755489
• PubChem SID: 160991474
• PubChem CID: 2772789

CALCULATED PROPERTIES

• Acid pKa: 3.9257967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3142186
• LogD (pH = 7.4): -0.36778113
• Log P: 2.8972
• Molar Refractivity: 115.6321 cm^3
• Polarizability: 36.995686 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false