ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate

C13H19N5O3 — CID 103116657

IUPACethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOCCn1nnc(C(=O)OCC)c1-c1nccn1C
InChIInChI=1S/C13H19N5O3/c1-4-20-9-8-18-11(12-14-6-7-17(12)3)10(15-16-18)13(19)21-5-2/h6-7H,4-5,8-9H2,1-3H3
InChIKeyZMHTTWNEWUMQLW-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.89
Rot. Bonds7

About ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate

ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (PubChem CID 103116657) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
PubChem CID103116657
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nameethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
SMILESCCOCCn1nnc(C(=O)OCC)c1-c1nccn1C
InChIInChI=1S/C13H19N5O3/c1-4-20-9-8-18-11(12-14-6-7-17(12)3)10(15-16-18)13(19)21-5-2/h6-7H,4-5,8-9H2,1-3H3
InChIKeyZMHTTWNEWUMQLW-UHFFFAOYSA-N
XLogP0.89
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate (CID 103116657) is ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is CCOCCn1nnc(C(=O)OCC)c1-c1nccn1C.
What is the InChIKey of ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
The InChIKey is ZMHTTWNEWUMQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-4-20-9-8-18-11(12-14-6-7-17(12)3)10(15-16-18)13(19)21-5-2/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate?
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103116657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).