1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid

C7H8F3N3O2 — CID 71695480

IUPAC1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-3(2)13-5(7(8,9)10)4(6(14)15)11-12-13/h3H,1-2H3,(H,14,15)
InChIKeyIWSZDSRUSDIUMV-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.58
Rot. Bonds2

About 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid

1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 71695480) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID71695480
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-3(2)13-5(7(8,9)10)4(6(14)15)11-12-13/h3H,1-2H3,(H,14,15)
InChIKeyIWSZDSRUSDIUMV-UHFFFAOYSA-N
XLogP1.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 71695480) is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is IWSZDSRUSDIUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-3(2)13-5(7(8,9)10)4(6(14)15)11-12-13/h3H,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 71695480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).