1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine

C14H21F3N4O — CID 154801709

IUPAC1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine
SMILESCn1c(CC(F)(F)F)nnc1N1CCC(C2CCOC2)CC1
InChIInChI=1S/C14H21F3N4O/c1-20-12(8-14(15,16)17)18-19-13(20)21-5-2-10(3-6-21)11-4-7-22-9-11/h10-11H,2-9H2,1H3
InChIKeyJEYHXVDDEDGHSJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine

1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine (PubChem CID 154801709) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine.

Molecular Properties

Compound Name1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine
PubChem CID154801709
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine
SMILESCn1c(CC(F)(F)F)nnc1N1CCC(C2CCOC2)CC1
InChIInChI=1S/C14H21F3N4O/c1-20-12(8-14(15,16)17)18-19-13(20)21-5-2-10(3-6-21)11-4-7-22-9-11/h10-11H,2-9H2,1H3
InChIKeyJEYHXVDDEDGHSJ-UHFFFAOYSA-N
XLogP2.17
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-{[5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine
CID 72862934
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 164631991
1-methyl-4-[[5-[[(3S)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436681
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131932754
1-[5-(Cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethoxy)piperidine
CID 132287319
7-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
CID 132363031
1-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-2-yl)piperidine
CID 132363034
1-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-(methoxymethyl)azepane
CID 132399761
4-Methyl-3-[3-(oxolan-3-yl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 137970432
5-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 137971488
3-(Difluoromethyl)-4-(2-methylpropyl)-5-[3-(oxan-4-yl)pyrrolidin-1-yl]-1,2,4-triazole
CID 139018244

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine?
The IUPAC name of 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine (CID 154801709) is 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine.
What is the SMILES notation for 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine?
The canonical SMILES for 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine is Cn1c(CC(F)(F)F)nnc1N1CCC(C2CCOC2)CC1.
What is the InChIKey of 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine?
The InChIKey is JEYHXVDDEDGHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-20-12(8-14(15,16)17)18-19-13(20)21-5-2-10(3-6-21)11-4-7-22-9-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine?
1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine has a molecular weight of 318.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-(oxolan-3-yl)piperidine is sourced from PubChem (CID 154801709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).