5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

C16H19F3N8O — CID 133388201

IUPAC5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1
InChIInChI=1S/C16H19F3N8O/c1-9-10(2)14(23-27-13(9)21-22-15(27)16(17,18)19)26-6-4-25(5-7-26)8-12-20-11(3)24-28-12/h4-8H2,1-3H3
InChIKeyOXNVREQJHQZRGI-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.77
Rot. Bonds3

About 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 133388201) has the molecular formula C16H19F3N8O and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID133388201
Molecular FormulaC16H19F3N8O
Molecular Weight396.38 g/mol
Exact Mass396.16
IUPAC Name5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1
InChIInChI=1S/C16H19F3N8O/c1-9-10(2)14(23-27-13(9)21-22-15(27)16(17,18)19)26-6-4-25(5-7-26)8-12-20-11(3)24-28-12/h4-8H2,1-3H3
InChIKeyOXNVREQJHQZRGI-UHFFFAOYSA-N
XLogP1.77
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol
CID 133486253
7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133458574
5-[[4-(2-cyclopropyl-5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 154882633
3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 155941729
3-methyl-5-[[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 171323647
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 126853112
(2R)-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-2-ol
CID 111488176
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenol
CID 32825591
7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367953
5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 75380996
6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 131961481
3-methyl-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 18168055

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 133388201) is 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CN2CCN(c3nn4c(C(F)(F)F)nnc4c(C)c3C)CC2)n1.
What is the InChIKey of 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is OXNVREQJHQZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N8O/c1-9-10(2)14(23-27-13(9)21-22-15(27)16(17,18)19)26-6-4-25(5-7-26)8-12-20-11(3)24-28-12/h4-8H2,1-3H3.
What are the key properties of 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 396.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 133388201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).