6-chloro-3-[4-(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114376
• Molecular Formular: C14H13ClN4
• Molecular Mass: 272.73282
• Monoisotopic Mass: 272.08287412
• SMILES: n12c(nnc1ccc(n2)Cl)c1ccc(cc1)C(C)C
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H13ClN4/c1-9(2)10-3-5-11(6-4-10)14-17-16-13-8-7-12(15)18-19(13)14/h3-9H,1-2H3
• InChIKey: QBZWMHSCHGDBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[4-(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(4-isopropylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(4-isopropylphenyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD12463331
• PubChem SID: 162099337
• PubChem CID: 43144356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7864897
• LogD (pH = 7.4): 3.786522
• Log P: 3.7865222
• Molar Refractivity: 99.1483 cm^3
• Polarizability: 29.16572 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.111

Product Information

• Purity: 95+%