3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C32H26F8N8O4 — CID 142362366

IUPAC3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCOCC4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2.C14H9F5N4O2/c19-18(20,21)27-14-3-1-13(2-4-14)15-5-6-16-22-23-17(25(16)24-15)11-12-7-9-26-10-8-12;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-6,12H,7-11H2;2-7H,1H3
InChIKeyAIFRCXNRRCZWLX-UHFFFAOYSA-N
MW738.60 g/mol
LogP7.04
Rot. Bonds8

About 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362366) has the molecular formula C32H26F8N8O4 and a molecular weight of 738.60 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362366
Molecular FormulaC32H26F8N8O4
Molecular Weight738.60 g/mol
Exact Mass738.19
IUPAC Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCOCC4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2.C14H9F5N4O2/c19-18(20,21)27-14-3-1-13(2-4-14)15-5-6-16-22-23-17(25(16)24-15)11-12-7-9-26-10-8-12;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-6,12H,7-11H2;2-7H,1H3
InChIKeyAIFRCXNRRCZWLX-UHFFFAOYSA-N
XLogP7.04
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

4-(2-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103238
4-(3-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547714
6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905973
5-{4-[(2-Fluorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057488
2,7-Bis(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 2223358
3-[(4-Methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 57691100
6-[4-(Difluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555452
5-[4-(Benzyloxy)phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1302362
2-Methyl-5-{4-[(3-methylbenzyl)oxy]phenyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 7341291
2-Methyl-5-{4-[(2-methylbenzyl)oxy]phenyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057486
5-{4-[(4-Fluorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057487
3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555487

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362366) is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCOCC4)n3n2)cc1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is AIFRCXNRRCZWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2.C14H9F5N4O2/c19-18(20,21)27-14-3-1-13(2-4-14)15-5-6-16-22-23-17(25(16)24-15)11-12-7-9-26-10-8-12;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19/h1-6,12H,7-11H2;2-7H,1H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 738.60 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(oxan-4-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).