3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C19H19F3N6O — CID 133418498

IUPAC3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)n1
InChIInChI=1S/C19H19F3N6O/c1-13-4-2-3-5-14(13)18-23-17(29-26-18)12-27-8-10-28(11-9-27)16-7-6-15(24-25-16)19(20,21)22/h2-7H,8-12H2,1H3
InChIKeyJPNBOBQXCMWBJT-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.18
Rot. Bonds4

About 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133418498) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133418498
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)n1
InChIInChI=1S/C19H19F3N6O/c1-13-4-2-3-5-14(13)18-23-17(29-26-18)12-27-8-10-28(11-9-27)16-7-6-15(24-25-16)19(20,21)22/h2-7H,8-12H2,1H3
InChIKeyJPNBOBQXCMWBJT-UHFFFAOYSA-N
XLogP3.18
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
N-(2-methoxyethyl)-6-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86941355
5-[[4-(8-chloro-2,7-dimethylquinolin-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 166326789
2,4-dimethyl-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 139027048
3-methyl-5-[[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 171323647
5-[(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86774882
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 31321073
N-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine
CID 81492893
5-[[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 133310455
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807787
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 133418498) is 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is JPNBOBQXCMWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-13-4-2-3-5-14(13)18-23-17(29-26-18)12-27-8-10-28(11-9-27)16-7-6-15(24-25-16)19(20,21)22/h2-7H,8-12H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 404.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).