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

C9H12F3N3O2 — CID 62059628

IUPAC5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)6-5(7(16)17)13-14-15(6)4-9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyRMKJSHDWIXYDDP-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.84
Rot. Bonds2

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

5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 62059628) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID62059628
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)6-5(7(16)17)13-14-15(6)4-9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyRMKJSHDWIXYDDP-UHFFFAOYSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.84
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-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 62059628) is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is RMKJSHDWIXYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)6-5(7(16)17)13-14-15(6)4-9(10,11)12/h4H2,1-3H3,(H,16,17).
What are the key properties of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62059628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).