3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine

C22H16N6O — CID 22457786

IUPAC3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ncccn2)cc1
InChIInChI=1S/C22H16N6O/c1-3-8-16(9-4-1)18-14-20-25-26-21(17-10-5-2-6-11-17)28(20)27-22(18)29-15-19-23-12-7-13-24-19/h1-14H,15H2
InChIKeyRCAREXJZVVHPHV-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.83
Rot. Bonds5

About 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine

3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 22457786) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID22457786
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ncccn2)cc1
InChIInChI=1S/C22H16N6O/c1-3-8-16(9-4-1)18-14-20-25-26-21(17-10-5-2-6-11-17)28(20)27-22(18)29-15-19-23-12-7-13-24-19/h1-14H,15H2
InChIKeyRCAREXJZVVHPHV-UHFFFAOYSA-N
XLogP3.83
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 22457767
1-[5-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 139931624
2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxymethyl]-5-ethyl-1,3-thiazole
CID 21187497
6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-phenyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 21187502
7-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 66659801
3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 54421662
6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 66659658
6-[1-(1H-imidazol-2-yl)propoxy]-3-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 54235080
6-[(3-methyl-2-pyridinyl)methoxy]-3-phenyl-7-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 22457799
4-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-N,N-dimethylbut-2-yn-1-amine
CID 70214486
7-tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 11631938
7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
CID 54017617

Frequently Asked Questions

What is the IUPAC name of 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine (CID 22457786) is 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ncccn2)cc1.
What is the InChIKey of 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RCAREXJZVVHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-3-8-16(9-4-1)18-14-20-25-26-21(17-10-5-2-6-11-17)28(20)27-22(18)29-15-19-23-12-7-13-24-19/h1-14H,15H2.
What are the key properties of 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 380.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-6-(pyrimidin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 22457786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).