ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate

C12H13F3N4O4 — CID 167809218

IUPACethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(C(C)(O)C(F)(F)F)nn2)no1
InChIInChI=1S/C12H13F3N4O4/c1-3-22-10(20)8-4-7(17-23-8)5-19-6-9(16-18-19)11(2,21)12(13,14)15/h4,6,21H,3,5H2,1-2H3
InChIKeyIGTKURNWPLBKFI-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.26
Rot. Bonds5

About ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate

ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate (PubChem CID 167809218) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate
PubChem CID167809218
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Nameethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(C(C)(O)C(F)(F)F)nn2)no1
InChIInChI=1S/C12H13F3N4O4/c1-3-22-10(20)8-4-7(17-23-8)5-19-6-9(16-18-19)11(2,21)12(13,14)15/h4,6,21H,3,5H2,1-2H3
InChIKeyIGTKURNWPLBKFI-UHFFFAOYSA-N
XLogP1.26
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate
CID 165487923
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 86778975
ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036541
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227470
3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole
CID 66189572
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carbaldehyde
CID 66215800
ethyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
CID 59421483

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate (CID 167809218) is ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(Cn2cc(C(C)(O)C(F)(F)F)nn2)no1.
What is the InChIKey of ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate?
The InChIKey is IGTKURNWPLBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-3-22-10(20)8-4-7(17-23-8)5-19-6-9(16-18-19)11(2,21)12(13,14)15/h4,6,21H,3,5H2,1-2H3.
What are the key properties of ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate?
ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate has a molecular weight of 334.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167809218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).