4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid

C13H12N4O3 — CID 57457122

IUPAC4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C13H12N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6H,1-2,7H2,(H,18,19)(H,15,16,17)
InChIKeyIMDBRAGVEJEELW-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.59
Rot. Bonds6

About 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid

4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid (PubChem CID 57457122) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
PubChem CID57457122
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C13H12N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6H,1-2,7H2,(H,18,19)(H,15,16,17)
InChIKeyIMDBRAGVEJEELW-UHFFFAOYSA-N
XLogP1.59
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic 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 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid (CID 57457122) is 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid?
The InChIKey is IMDBRAGVEJEELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c14-8-11-13(16-17-15-11)9-3-5-10(6-4-9)20-7-1-2-12(18)19/h3-6H,1-2,7H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid?
4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid is sourced from PubChem (CID 57457122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).