ethyl 5-(4-phenyltriazol-1-yl)pentanoate

C15H19N3O2 — CID 102522942

IUPACethyl 5-(4-phenyltriazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)10-6-7-11-18-12-14(16-17-18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyZSOQKQDMDUJSBP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.68
Rot. Bonds7

About ethyl 5-(4-phenyltriazol-1-yl)pentanoate

ethyl 5-(4-phenyltriazol-1-yl)pentanoate (PubChem CID 102522942) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 5-(4-phenyltriazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-phenyltriazol-1-yl)pentanoate
PubChem CID102522942
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 5-(4-phenyltriazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)10-6-7-11-18-12-14(16-17-18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyZSOQKQDMDUJSBP-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-phenyltriazol-1-yl)pentanoate 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 5-(4-phenyltriazol-1-yl)pentanoate?
The IUPAC name of ethyl 5-(4-phenyltriazol-1-yl)pentanoate (CID 102522942) is ethyl 5-(4-phenyltriazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(4-phenyltriazol-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(4-phenyltriazol-1-yl)pentanoate is CCOC(=O)CCCCn1cc(-c2ccccc2)nn1.
What is the InChIKey of ethyl 5-(4-phenyltriazol-1-yl)pentanoate?
The InChIKey is ZSOQKQDMDUJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)10-6-7-11-18-12-14(16-17-18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 5-(4-phenyltriazol-1-yl)pentanoate?
ethyl 5-(4-phenyltriazol-1-yl)pentanoate has a molecular weight of 273.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-phenyltriazol-1-yl)pentanoate is sourced from PubChem (CID 102522942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).