N-methyl-3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}aniline

• ChemBase ID: 83152
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n12nc(c3cccc(c3)NC)ccc1nnc2C
• Canonical SMILES: CNc1cccc(c1)c1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C13H13N5/c1-9-15-16-13-7-6-12(17-18(9)13)10-4-3-5-11(8-10)14-2/h3-8,14H,1-2H3
• InChIKey: TZRQKMIWDSAQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}aniline
• IUPAC Traditional name: N-methyl-3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}aniline
• Synonyms: N-methyl-3-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline

Database IDs

• CAS Number: 108810-87-3
• MDL Number: MFCD00277901
• PubChem SID: 162070271
• PubChem CID: 2779723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3001248
• LogD (pH = 7.4): 1.3211646
• Log P: 1.3214395
• Molar Refractivity: 83.3885 cm^3
• Polarizability: 27.216232 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true