ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate

C10H14F3N3O3 — CID 83231335

IUPACethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-3-19-9(17)8-15-14-7(2)16(8)4-5-18-6-10(11,12)13/h3-6H2,1-2H3
InChIKeyDGBFDXQHXFCLNV-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.34
Rot. Bonds6

About ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 83231335) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID83231335
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Nameethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-3-19-9(17)8-15-14-7(2)16(8)4-5-18-6-10(11,12)13/h3-6H2,1-2H3
InChIKeyDGBFDXQHXFCLNV-UHFFFAOYSA-N
XLogP1.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate (CID 83231335) is ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CCOCC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is DGBFDXQHXFCLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-3-19-9(17)8-15-14-7(2)16(8)4-5-18-6-10(11,12)13/h3-6H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).