5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid

C8H12FN3O2 — CID 81113202

IUPAC5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C8H12FN3O2/c1-2-6-7(8(13)14)10-11-12(6)5-3-4-9/h2-5H2,1H3,(H,13,14)
InChIKeyHVYNGYSSYJSTDA-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.90
Rot. Bonds5

About 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid

5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid (PubChem CID 81113202) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
PubChem CID81113202
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C8H12FN3O2/c1-2-6-7(8(13)14)10-11-12(6)5-3-4-9/h2-5H2,1H3,(H,13,14)
InChIKeyHVYNGYSSYJSTDA-UHFFFAOYSA-N
XLogP0.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-1-(3-fluoropropyl)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 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid (CID 81113202) is 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCCF.
What is the InChIKey of 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The InChIKey is HVYNGYSSYJSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-2-6-7(8(13)14)10-11-12(6)5-3-4-9/h2-5H2,1H3,(H,13,14).
What are the key properties of 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-fluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 81113202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).