1-(6-chloropyridazin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 124393
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1(cnc2c1cccc2)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)n1cnc2c1cccc2
• InChI: InChI=1S/C11H7ClN4/c12-10-5-6-11(15-14-10)16-7-13-8-3-1-2-4-9(8)16/h1-7H
• InChIKey: QFNQBCMUMIHUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)-1,3-benzodiazole
• Synonyms: 1-(6-chloropyridazin-3-yl)-1H-benzo[d]imidazole

Database IDs

• PubChem SID: 162218746
• PubChem CID: 43213119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5591697
• LogD (pH = 7.4): 1.6973606
• Log P: 1.6995
• Molar Refractivity: 73.8481 cm^3
• Polarizability: 24.399643 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true