3-({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: 28133
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: c12n(c3c(n1C)cccc3)c(nn2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nnc2n1c1ccccc1n2C
• InChI: InChI=1S/C12H12N4O2S/c1-15-8-4-2-3-5-9(8)16-11(15)13-14-12(16)19-7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)
• InChIKey: RZKTWOXGVVAAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04277490
• PubChem SID: 160991440
• PubChem CID: 2772537

CALCULATED PROPERTIES

• Acid pKa: 4.0363193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.01719137
• LogD (pH = 7.4): -1.6998353
• Log P: 1.4941
• Molar Refractivity: 85.6423 cm^3
• Polarizability: 28.49311 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