6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

C31H26F9N9O3 — CID 142362439

IUPAC6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cn1)C(F)(F)F.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H17F3N4O2.C14H9F6N5O/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-7(13(15,16)17)26-11-5-2-8(6-21-11)9-3-4-10-22-23-12(14(18,19)20)25(10)24-9/h5-9H,1-4H3;2-7H,1H3
InChIKeyNXUPHSYSAJMUTO-UHFFFAOYSA-N
MW743.59 g/mol
LogP7.23
Rot. Bonds7

About 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362439) has the molecular formula C31H26F9N9O3 and a molecular weight of 743.59 g/mol. Its IUPAC name is 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362439
Molecular FormulaC31H26F9N9O3
Molecular Weight743.59 g/mol
Exact Mass743.20
IUPAC Name6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cn1)C(F)(F)F.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H17F3N4O2.C14H9F6N5O/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-7(13(15,16)17)26-11-5-2-8(6-21-11)9-3-4-10-22-23-12(14(18,19)20)25(10)24-9/h5-9H,1-4H3;2-7H,1H3
InChIKeyNXUPHSYSAJMUTO-UHFFFAOYSA-N
XLogP7.23
TPSA126.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.59
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

Mak-683
CID 121412508
Methyl substituted pyrazole, 28
CID 23648676
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
Ethyl 3-(3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225585
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
3-Chloro-6-[2-pyridin-3-yl-5-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 117852635
US9580437, Example 57
CID 121432869
US9580437, Example 167
CID 121432883
4-(3-(3-fluoro-4-methoxybenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146163
4-(3-(3,4-difluorobenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146222

Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362439) is 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cn1)C(F)(F)F.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NXUPHSYSAJMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C14H9F6N5O/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-7(13(15,16)17)26-11-5-2-8(6-21-11)9-3-4-10-22-23-12(14(18,19)20)25(10)24-9/h5-9H,1-4H3;2-7H,1H3.
What are the key properties of 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 743.59 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).