1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C7H6F3N3O2 — CID 82204447

IUPAC1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2H,1,3H2,(H,14,15)
InChIKeyMUTXYAMZZLDQPF-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.18
Rot. Bonds3

About 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid

1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82204447) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82204447
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2H,1,3H2,(H,14,15)
InChIKeyMUTXYAMZZLDQPF-UHFFFAOYSA-N
XLogP1.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-prop-2-enyl-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

Related Compounds

1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642919
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82204447) is 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid is C=CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is MUTXYAMZZLDQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2H,1,3H2,(H,14,15).
What are the key properties of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 221.14 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82204447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).