6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C24H22N6O — CID 54235080

IUPAC6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCC(Oc1nn2c(-c3ccc(C)cc3)nnc2cc1-c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C24H22N6O/c1-3-20(22-25-13-14-26-22)31-24-19(17-7-5-4-6-8-17)15-21-27-28-23(30(21)29-24)18-11-9-16(2)10-12-18/h4-15,20H,3H2,1-2H3,(H,25,26)
InChIKeyQLZDRXBQHZTVQD-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.02
Rot. Bonds6

About 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 54235080) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID54235080
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCC(Oc1nn2c(-c3ccc(C)cc3)nnc2cc1-c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C24H22N6O/c1-3-20(22-25-13-14-26-22)31-24-19(17-7-5-4-6-8-17)15-21-27-28-23(30(21)29-24)18-11-9-16(2)10-12-18/h4-15,20H,3H2,1-2H3,(H,25,26)
InChIKeyQLZDRXBQHZTVQD-UHFFFAOYSA-N
XLogP5.02
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 54235080) is 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is CCC(Oc1nn2c(-c3ccc(C)cc3)nnc2cc1-c1ccccc1)c1ncc[nH]1.
What is the InChIKey of 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QLZDRXBQHZTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-3-20(22-25-13-14-26-22)31-24-19(17-7-5-4-6-8-17)15-21-27-28-23(30(21)29-24)18-11-9-16(2)10-12-18/h4-15,20H,3H2,1-2H3,(H,25,26).
What are the key properties of 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 410.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 54235080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).