1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

C12H12FN3O2 — CID 43652436

IUPAC1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-3-10-14-11(12(17)18)15-16(10)9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyICSHFOIEUAPILP-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid

1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652436) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652436
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-3-10-14-11(12(17)18)15-16(10)9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyICSHFOIEUAPILP-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-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-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652436) is 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ICSHFOIEUAPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-3-10-14-11(12(17)18)15-16(10)9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).