ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate

C11H11N3O2 — CID 70278800

IUPACethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-5-3-8(4-6-9)10-12-7-13-14-10/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyOAECYOKDJBMKIW-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.65
Rot. Bonds3

About ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate

ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate (PubChem CID 70278800) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
PubChem CID70278800
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)9-5-3-8(4-6-9)10-12-7-13-14-10/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyOAECYOKDJBMKIW-UHFFFAOYSA-N
XLogP1.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-pyrimidin-5-ylbenzoate
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ethane;ethyl 4-methylbenzoate
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ethyl 4-(4-trimethylsilylphenyl)benzoate
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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
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ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-fluorobenzoate;hydrochloride
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
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CID 90906304
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate?
The IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate (CID 70278800) is ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate?
The canonical SMILES for ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate is CCOC(=O)c1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate?
The InChIKey is OAECYOKDJBMKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)9-5-3-8(4-6-9)10-12-7-13-14-10/h3-7H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate?
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate has a molecular weight of 217.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate is sourced from PubChem (CID 70278800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).