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

C11H16F3N3O3 — CID 62060427

IUPAC5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-10(2,3)8-7(9(18)19)15-16-17(8)4-5-20-6-11(12,13)14/h4-6H2,1-3H3,(H,18,19)
InChIKeyIBJBCDRDZXUMIU-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.85
Rot. Bonds5

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

5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 62060427) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID62060427
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-10(2,3)8-7(9(18)19)15-16-17(8)4-5-20-6-11(12,13)14/h4-6H2,1-3H3,(H,18,19)
InChIKeyIBJBCDRDZXUMIU-UHFFFAOYSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.85
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-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (CID 62060427) is 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CCOCC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is IBJBCDRDZXUMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-10(2,3)8-7(9(18)19)15-16-17(8)4-5-20-6-11(12,13)14/h4-6H2,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).