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)acetic acid

• ChemBase ID: 28135
• Molecular Formular: C11H10N4O2S
• Molecular Mass: 262.2877
• Monoisotopic Mass: 262.05244658
• SMILES: c12n(c(nn2)SCC(=O)O)c2c(n1C)cccc2
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1n2C
• InChI: InChI=1S/C11H10N4O2S/c1-14-7-4-2-3-5-8(7)15-10(14)12-13-11(15)18-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: HPDRIBLMKYOXSW-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)acetic acid
• IUPAC Traditional name: ({7-methyl-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-Methyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD03767538
• PubChem SID: 160991442
• PubChem CID: 712642

CALCULATED PROPERTIES

• Acid pKa: 3.8617246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54803544
• LogD (pH = 7.4): -2.2060368
• Log P: 1.0978
• Molar Refractivity: 81.0413 cm^3
• Polarizability: 26.658678 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