5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H14F3N3O — CID 131945334

IUPAC5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1ncnc1CC1CCCOC1
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(14-7-15-16)4-8-2-1-3-17-5-8/h7-8H,1-6H2
InChIKeyYODSIHMZKDQVAR-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.81
Rot. Bonds3

About 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131945334) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131945334
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cn1ncnc1CC1CCCOC1
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(14-7-15-16)4-8-2-1-3-17-5-8/h7-8H,1-6H2
InChIKeyYODSIHMZKDQVAR-UHFFFAOYSA-N
XLogP1.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-Methyl-1-[3-methyl-5-(trifluoromethoxy)hexan-2-yl]-1,2,4-triazole
CID 123330123
1-Bromo-3-[difluoro(oxan-4-yl)methyl]-1,2,4-triazole
CID 141394422
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
4-Fluoro-4-(methoxymethyl)-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 103392382
5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131932754
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
1-Methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 67746869
1-Methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
CID 141181282
Ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 143941238

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131945334) is 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is FC(F)(F)Cn1ncnc1CC1CCCOC1.
What is the InChIKey of 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is YODSIHMZKDQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(14-7-15-16)4-8-2-1-3-17-5-8/h7-8H,1-6H2.
What are the key properties of 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 249.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131945334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).