5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

C10H14F3N3O3 — CID 62060462

IUPAC5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-2-7-8(9(17)18)14-15-16(7)4-3-5-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18)
InChIKeyXEOPLPGHLIVCMH-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.51
Rot. Bonds7

About 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (PubChem CID 62060462) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
PubChem CID62060462
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3/c1-2-7-8(9(17)18)14-15-16(7)4-3-5-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18)
InChIKeyXEOPLPGHLIVCMH-UHFFFAOYSA-N
XLogP1.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.51
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-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (CID 62060462) is 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is XEOPLPGHLIVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-2-7-8(9(17)18)14-15-16(7)4-3-5-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).