ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate

C16H14N4O2 — CID 162650009

IUPACethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)13-7-5-12(6-8-13)15-11-20(19-18-15)14-4-3-9-17-10-14/h3-11H,2H2,1H3
InChIKeyKUKKEFKLEDKRGC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate

ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate (PubChem CID 162650009) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
PubChem CID162650009
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nameethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-22-16(21)13-7-5-12(6-8-13)15-11-20(19-18-15)14-4-3-9-17-10-14/h3-11H,2H2,1H3
InChIKeyKUKKEFKLEDKRGC-UHFFFAOYSA-N
XLogP2.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1-pyridin-3-yltriazol-4-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-(1-pyridin-3-yltriazol-4-yl)benzoate?
The IUPAC name of ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate (CID 162650009) is ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate is CCOC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1.
What is the InChIKey of ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
The InChIKey is KUKKEFKLEDKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-22-16(21)13-7-5-12(6-8-13)15-11-20(19-18-15)14-4-3-9-17-10-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate is sourced from PubChem (CID 162650009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).