3-[3-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

• ChemBase ID: 114410
• Molecular Formular: C15H11N5S
• Molecular Mass: 293.34634
• Monoisotopic Mass: 293.07351638
• SMILES: n12c(nnc2ccc(n1)c1cc(N)ccc1)c1sccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc2n(n1)c(nn2)c1cccs1
• InChI: InChI=1S/C15H11N5S/c16-11-4-1-3-10(9-11)12-6-7-14-17-18-15(20(14)19-12)13-5-2-8-21-13/h1-9H,16H2
• InChIKey: ARJHZHVNINWENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652762
• PubChem SID: 162099487
• PubChem CID: 45496261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6933734
• LogD (pH = 7.4): 2.698523
• Log P: 2.698589
• Molar Refractivity: 105.4459 cm^3
• Polarizability: 32.55058 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.451

Product Information

• Purity: 95+%