ethyl 1-ethyltriazole-4-carboxylate

C7H11N3O2 — CID 90455698

IUPACethyl 1-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nn1
InChIInChI=1S/C7H11N3O2/c1-3-10-5-6(8-9-10)7(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeySNEYIURYHWVGER-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.47
Rot. Bonds3

About ethyl 1-ethyltriazole-4-carboxylate

ethyl 1-ethyltriazole-4-carboxylate (PubChem CID 90455698) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 1-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyltriazole-4-carboxylate
PubChem CID90455698
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 1-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nn1
InChIInChI=1S/C7H11N3O2/c1-3-10-5-6(8-9-10)7(11)12-4-2/h5H,3-4H2,1-2H3
InChIKeySNEYIURYHWVGER-UHFFFAOYSA-N
XLogP0.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-ethyltriazole-4-carboxylate (CID 90455698) is ethyl 1-ethyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-ethyltriazole-4-carboxylate is CCOC(=O)c1cn(CC)nn1.
What is the InChIKey of ethyl 1-ethyltriazole-4-carboxylate?
The InChIKey is SNEYIURYHWVGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-10-5-6(8-9-10)7(11)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyltriazole-4-carboxylate?
ethyl 1-ethyltriazole-4-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyltriazole-4-carboxylate is sourced from PubChem (CID 90455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).