ethyl 5-ethoxytriazole-1-carboxylate

C7H11N3O3 — CID 134989866

IUPACethyl 5-ethoxytriazole-1-carboxylate
SMILESCCOC(=O)n1nncc1OCC
InChIInChI=1S/C7H11N3O3/c1-3-12-6-5-8-9-10(6)7(11)13-4-2/h5H,3-4H2,1-2H3
InChIKeyBVWNEAITPFBAIM-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.68
Rot. Bonds3

About ethyl 5-ethoxytriazole-1-carboxylate

ethyl 5-ethoxytriazole-1-carboxylate (PubChem CID 134989866) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 5-ethoxytriazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxytriazole-1-carboxylate
PubChem CID134989866
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 5-ethoxytriazole-1-carboxylate
SMILESCCOC(=O)n1nncc1OCC
InChIInChI=1S/C7H11N3O3/c1-3-12-6-5-8-9-10(6)7(11)13-4-2/h5H,3-4H2,1-2H3
InChIKeyBVWNEAITPFBAIM-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

diethyl 2-(3-propyltriazol-4-yl)propanedioate
CID 114690044
ethyl 4-ethoxytriazole-1-carboxylate
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CID 45093910
ethyl 5-aminoindazole-1-carboxylate
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ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate
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ethyl 1,3-selenazole-5-carboxylate
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ethyl 5-amino-4-nitropyrazole-1-carboxylate
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ethyl 4-oxo-5H-imidazo[4,5-d]triazine-3-carboxylate
CID 137201360
2-ethoxy-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 121267961
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxytriazole-1-carboxylate?
The IUPAC name of ethyl 5-ethoxytriazole-1-carboxylate (CID 134989866) is ethyl 5-ethoxytriazole-1-carboxylate.
What is the SMILES notation for ethyl 5-ethoxytriazole-1-carboxylate?
The canonical SMILES for ethyl 5-ethoxytriazole-1-carboxylate is CCOC(=O)n1nncc1OCC.
What is the InChIKey of ethyl 5-ethoxytriazole-1-carboxylate?
The InChIKey is BVWNEAITPFBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-12-6-5-8-9-10(6)7(11)13-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxytriazole-1-carboxylate?
ethyl 5-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 5-ethoxytriazole-1-carboxylate is sourced from PubChem (CID 134989866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).