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

C9H12F3N3O3 — CID 103212096

IUPACethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3/c1-2-18-8(16)7-13-6(14-15-7)3-4-17-5-9(10,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyLYBARPGAGKWBBX-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.10
Rot. Bonds6

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

ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 103212096) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID103212096
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Nameethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3/c1-2-18-8(16)7-13-6(14-15-7)3-4-17-5-9(10,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyLYBARPGAGKWBBX-UHFFFAOYSA-N
XLogP1.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate (CID 103212096) is ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is LYBARPGAGKWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-2-18-8(16)7-13-6(14-15-7)3-4-17-5-9(10,11)12/h2-5H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 267.21 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 103212096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).