5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid

C9H12F3N3O3 — CID 62059963

IUPAC5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-2-6-7(8(16)17)13-14-15(6)3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyHCBWKGKVKQNTQO-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.12
Rot. Bonds6

About 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid

5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 62059963) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID62059963
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-2-6-7(8(16)17)13-14-15(6)3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyHCBWKGKVKQNTQO-UHFFFAOYSA-N
XLogP1.12
TPSA77.24 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 ≤ 51.12
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 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (CID 62059963) is 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCOCC(F)(F)F.
What is the InChIKey of 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is HCBWKGKVKQNTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-2-6-7(8(16)17)13-14-15(6)3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17).
What are the key properties of 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 267.21 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).