methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate

C11H10F3N5O3 — CID 167964587

IUPACmethyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOc2nccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C11H10F3N5O3/c1-21-9(20)7-6-19(18-17-7)4-5-22-10-15-3-2-8(16-10)11(12,13)14/h2-3,6H,4-5H2,1H3
InChIKeyZJUCNITXENGGDO-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.95
Rot. Bonds5

About methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate

methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate (PubChem CID 167964587) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate
PubChem CID167964587
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Namemethyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOc2nccc(C(F)(F)F)n2)nn1
InChIInChI=1S/C11H10F3N5O3/c1-21-9(20)7-6-19(18-17-7)4-5-22-10-15-3-2-8(16-10)11(12,13)14/h2-3,6H,4-5H2,1H3
InChIKeyZJUCNITXENGGDO-UHFFFAOYSA-N
XLogP0.95
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-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

CID 2768466
CID 2768466
CID 59250515
CID 59250515
CID 69560135
CID 69560135
CID 124178512
CID 124178512
CID 135362692
CID 135362692
CID 145225186
CID 145225186
CID 149485690
CID 149485690
CID 3833550
CID 3833550
CID 64585673
CID 64585673
CID 65949341
CID 65949341
CID 66458050
CID 66458050
CID 81505405
CID 81505405

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate (CID 167964587) is methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate is COC(=O)c1cn(CCOc2nccc(C(F)(F)F)n2)nn1.
What is the InChIKey of methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate?
The InChIKey is ZJUCNITXENGGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c1-21-9(20)7-6-19(18-17-7)4-5-22-10-15-3-2-8(16-10)11(12,13)14/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate?
methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate has a molecular weight of 317.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]triazole-4-carboxylate is sourced from PubChem (CID 167964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).