methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate

C9H12F3N3O3 — CID 103105737

IUPACmethyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCOC(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-3-6-7(8(16)17-2)13-14-15(6)4-5-18-9(10,11)12/h3-5H2,1-2H3
InChIKeyQOFCTORXMMXBFM-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.16
Rot. Bonds5

About methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate

methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate (PubChem CID 103105737) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
PubChem CID103105737
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Namemethyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCOC(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-3-6-7(8(16)17-2)13-14-15(6)4-5-18-9(10,11)12/h3-5H2,1-2H3
InChIKeyQOFCTORXMMXBFM-UHFFFAOYSA-N
XLogP1.16
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
CID 103105909
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 5-ethyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103105645
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate (CID 103105737) is methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CCOC(F)(F)F.
What is the InChIKey of methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate?
The InChIKey is QOFCTORXMMXBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-3-6-7(8(16)17-2)13-14-15(6)4-5-18-9(10,11)12/h3-5H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate has a molecular weight of 267.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103105737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).