5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid

C9H14FN3O2 — CID 80693699

IUPAC5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)7-6(8(14)15)11-12-13(7)5-4-10/h4-5H2,1-3H3,(H,14,15)
InChIKeyDKRBQNKWFAYNMF-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.24
Rot. Bonds3

About 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid

5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid (PubChem CID 80693699) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid
PubChem CID80693699
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)7-6(8(14)15)11-12-13(7)5-4-10/h4-5H2,1-3H3,(H,14,15)
InChIKeyDKRBQNKWFAYNMF-UHFFFAOYSA-N
XLogP1.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid (CID 80693699) is 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CCF.
What is the InChIKey of 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The InChIKey is DKRBQNKWFAYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-9(2,3)7-6(8(14)15)11-12-13(7)5-4-10/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 80693699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).