ethyl 4-(triazol-1-yl)benzoate

C11H11N3O2 — CID 77174588

IUPACethyl 4-(triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h3-8H,2H2,1H3
InChIKeyYPSZWLJVYWPZGN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.44
Rot. Bonds3

About ethyl 4-(triazol-1-yl)benzoate

ethyl 4-(triazol-1-yl)benzoate (PubChem CID 77174588) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl 4-(triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(triazol-1-yl)benzoate
PubChem CID77174588
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl 4-(triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h3-8H,2H2,1H3
InChIKeyYPSZWLJVYWPZGN-UHFFFAOYSA-N
XLogP1.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(triazol-1-yl)benzoate 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-(triazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(triazol-1-yl)benzoate (CID 77174588) is ethyl 4-(triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(triazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(triazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of ethyl 4-(triazol-1-yl)benzoate?
The InChIKey is YPSZWLJVYWPZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(triazol-1-yl)benzoate?
ethyl 4-(triazol-1-yl)benzoate has a molecular weight of 217.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(triazol-1-yl)benzoate is sourced from PubChem (CID 77174588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).