ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate

C15H16N4O3 — CID 57457124

IUPACethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C15H16N4O3/c1-2-21-14(20)4-3-9-22-12-7-5-11(6-8-12)15-13(10-16)17-19-18-15/h5-8H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyPGYPGXCJJKIZDE-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.07
Rot. Bonds7

About ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate

ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate (PubChem CID 57457124) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
PubChem CID57457124
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C15H16N4O3/c1-2-21-14(20)4-3-9-22-12-7-5-11(6-8-12)15-13(10-16)17-19-18-15/h5-8H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyPGYPGXCJJKIZDE-UHFFFAOYSA-N
XLogP2.07
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate 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 ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate (CID 57457124) is ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2n[nH]nc2C#N)cc1.
What is the InChIKey of ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate?
The InChIKey is PGYPGXCJJKIZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-21-14(20)4-3-9-22-12-7-5-11(6-8-12)15-13(10-16)17-19-18-15/h5-8H,2-4,9H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate?
ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate has a molecular weight of 300.32 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate is sourced from PubChem (CID 57457124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).