5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C17H17F3N6O — CID 47089231

IUPAC5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCC(n4cncn4)CC3)n2)cc1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)13-3-1-12(2-4-13)16-23-15(27-24-16)9-25-7-5-14(6-8-25)26-11-21-10-22-26/h1-4,10-11,14H,5-9H2
InChIKeyIPVQJJATPGDFIG-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.18
Rot. Bonds4

About 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 47089231) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID47089231
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCC(n4cncn4)CC3)n2)cc1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)13-3-1-12(2-4-13)16-23-15(27-24-16)9-25-7-5-14(6-8-25)26-11-21-10-22-26/h1-4,10-11,14H,5-9H2
InChIKeyIPVQJJATPGDFIG-UHFFFAOYSA-N
XLogP3.18
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 96530205
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157549
5-(imidazol-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32742768
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 86936879
4-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 6486002
5-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25469306
5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 155948405
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 47089231) is 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(CN3CCC(n4cncn4)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is IPVQJJATPGDFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)13-3-1-12(2-4-13)16-23-15(27-24-16)9-25-7-5-14(6-8-25)26-11-21-10-22-26/h1-4,10-11,14H,5-9H2.
What are the key properties of 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 378.36 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 5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47089231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).