2-chloro-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraene

• ChemBase ID: 18931
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: n12c(nc3c(c1Cl)CCC3)cc(n2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cc2n(n1)c(Cl)c1c(n2)CCC1
• InChI: InChI=1S/C16H14ClN3/c1-10-4-2-5-11(8-10)14-9-15-18-13-7-3-6-12(13)16(17)20(15)19-14/h2,4-5,8-9H,3,6-7H2,1H3
• InChIKey: LOEVTARPTCCVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraene
• IUPAC Traditional name: 2-chloro-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraene
• Synonyms: 8-Chloro-2-m-tolyl-6,7-dihydro-5H-cyclopenta[d]-pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD08445720
• PubChem SID: 160982238
• PubChem CID: 18524599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4001007
• LogD (pH = 7.4): 4.400126
• Log P: 4.4001265
• Molar Refractivity: 90.8423 cm^3
• Polarizability: 31.65509 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false