1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid

C7H8Cl3N3O2 — CID 82204869

IUPAC1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyHOEVNMRRFJTFDZ-UHFFFAOYSA-N
MW272.52 g/mol
LogP2.21
Rot. Bonds3

About 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid

1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid (PubChem CID 82204869) has the molecular formula C7H8Cl3N3O2 and a molecular weight of 272.52 g/mol. Its IUPAC name is 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid
PubChem CID82204869
Molecular FormulaC7H8Cl3N3O2
Molecular Weight272.52 g/mol
Exact Mass270.97
IUPAC Name1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyHOEVNMRRFJTFDZ-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-propyl-5-(trichloromethyl)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

5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
CID 94946438
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872

Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid (CID 82204869) is 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid?
The InChIKey is HOEVNMRRFJTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15).
What are the key properties of 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid?
1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid has a molecular weight of 272.52 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82204869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).