2-({7-ethyl-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: 28120
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: n12c(n(c3c2cccc3)CC)nnc1SC(C(=O)O)C
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)SC(C(=O)O)C
• InChI: InChI=1S/C13H14N4O2S/c1-3-16-9-6-4-5-7-10(9)17-12(16)14-15-13(17)20-8(2)11(18)19/h4-8H,3H2,1-2H3,(H,18,19)
• InChIKey: BHEVJCPGHPYCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-ethyl-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-ethyl-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-Ethyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl)thio]propanoic acid

Database IDs

• MDL Number: MFCD05241144
• PubChem SID: 160991427
• PubChem CID: 2772452

CALCULATED PROPERTIES

• Acid pKa: 3.9686785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43579325
• LogD (pH = 7.4): -1.2605366
• Log P: 1.9778
• Molar Refractivity: 90.2838 cm^3
• Polarizability: 30.3329 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