2-({7-methyl-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: 28134
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: n12c(n(c3c2cccc3)C)nnc1SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnc2n1c1ccccc1n2C)C
• InChI: InChI=1S/C12H12N4O2S/c1-7(10(17)18)19-12-14-13-11-15(2)8-5-3-4-6-9(8)16(11)12/h3-7H,1-2H3,(H,17,18)
• InChIKey: GAHHAMPYRNHBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03767539
• PubChem SID: 160991441
• PubChem CID: 2772538

CALCULATED PROPERTIES

• Acid pKa: 3.8960285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.022840837
• LogD (pH = 7.4): -1.6482006
• Log P: 1.6353
• Molar Refractivity: 85.5352 cm^3
• Polarizability: 28.495523 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false