3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole

C15H19F3N4O2 — CID 72846149

IUPAC3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cc1nc(C2CCOCC2)nn1CC(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c1-9-12(10(2)24-21-9)7-13-19-14(11-3-5-23-6-4-11)20-22(13)8-15(16,17)18/h11H,3-8H2,1-2H3
InChIKeyWMHSFHXYCHELAO-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.93
Rot. Bonds4

About 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole (PubChem CID 72846149) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole
PubChem CID72846149
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cc1nc(C2CCOCC2)nn1CC(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c1-9-12(10(2)24-21-9)7-13-19-14(11-3-5-23-6-4-11)20-22(13)8-15(16,17)18/h11H,3-8H2,1-2H3
InChIKeyWMHSFHXYCHELAO-UHFFFAOYSA-N
XLogP2.93
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole (CID 72846149) is 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole is Cc1noc(C)c1Cc1nc(C2CCOCC2)nn1CC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole?
The InChIKey is WMHSFHXYCHELAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-9-12(10(2)24-21-9)7-13-19-14(11-3-5-23-6-4-11)20-22(13)8-15(16,17)18/h11H,3-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole has a molecular weight of 344.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 72846149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).