ethyl 3-(1,2,4-triazol-4-yl)benzoate

C11H11N3O2 — CID 19744589

IUPACethyl 3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-4-3-5-10(6-9)14-7-12-13-8-14/h3-8H,2H2,1H3
InChIKeyYNNRKHMNZLLPCP-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.44
Rot. Bonds3

About ethyl 3-(1,2,4-triazol-4-yl)benzoate

ethyl 3-(1,2,4-triazol-4-yl)benzoate (PubChem CID 19744589) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl 3-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,2,4-triazol-4-yl)benzoate
PubChem CID19744589
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl 3-(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-4-3-5-10(6-9)14-7-12-13-8-14/h3-8H,2H2,1H3
InChIKeyYNNRKHMNZLLPCP-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of ethyl 3-(1,2,4-triazol-4-yl)benzoate (CID 19744589) is ethyl 3-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for ethyl 3-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for ethyl 3-(1,2,4-triazol-4-yl)benzoate is CCOC(=O)c1cccc(-n2cnnc2)c1.
What is the InChIKey of ethyl 3-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is YNNRKHMNZLLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)9-4-3-5-10(6-9)14-7-12-13-8-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(1,2,4-triazol-4-yl)benzoate?
ethyl 3-(1,2,4-triazol-4-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 3-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 19744589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).