ethyl 4-ethoxytriazole-1-carboxylate

C7H11N3O3 — CID 134989947

IUPACethyl 4-ethoxytriazole-1-carboxylate
SMILESCCOC(=O)n1cc(OCC)nn1
InChIInChI=1S/C7H11N3O3/c1-3-12-6-5-10(9-8-6)7(11)13-4-2/h5H,3-4H2,1-2H3
InChIKeyAFINNVKYBSATQD-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.68
Rot. Bonds3

About ethyl 4-ethoxytriazole-1-carboxylate

ethyl 4-ethoxytriazole-1-carboxylate (PubChem CID 134989947) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 4-ethoxytriazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxytriazole-1-carboxylate
PubChem CID134989947
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 4-ethoxytriazole-1-carboxylate
SMILESCCOC(=O)n1cc(OCC)nn1
InChIInChI=1S/C7H11N3O3/c1-3-12-6-5-10(9-8-6)7(11)13-4-2/h5H,3-4H2,1-2H3
InChIKeyAFINNVKYBSATQD-UHFFFAOYSA-N
XLogP0.68
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 1-bromopyrazole-4-carboxylate
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ethyl 1-tert-butyltriazole-4-carboxylate
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ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxytriazole-1-carboxylate?
The IUPAC name of ethyl 4-ethoxytriazole-1-carboxylate (CID 134989947) is ethyl 4-ethoxytriazole-1-carboxylate.
What is the SMILES notation for ethyl 4-ethoxytriazole-1-carboxylate?
The canonical SMILES for ethyl 4-ethoxytriazole-1-carboxylate is CCOC(=O)n1cc(OCC)nn1.
What is the InChIKey of ethyl 4-ethoxytriazole-1-carboxylate?
The InChIKey is AFINNVKYBSATQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-12-6-5-10(9-8-6)7(11)13-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethoxytriazole-1-carboxylate?
ethyl 4-ethoxytriazole-1-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxytriazole-1-carboxylate is sourced from PubChem (CID 134989947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).