ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate

C12H21N3O3 — CID 103106077

IUPACethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCOCC
InChIInChI=1S/C12H21N3O3/c1-4-7-10-11(12(16)18-6-3)13-14-15(10)8-9-17-5-2/h4-9H2,1-3H3
InChIKeyZKTVOAKCLUKGJI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.44
Rot. Bonds8

About ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate

ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate (PubChem CID 103106077) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
PubChem CID103106077
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCOCC
InChIInChI=1S/C12H21N3O3/c1-4-7-10-11(12(16)18-6-3)13-14-15(10)8-9-17-5-2/h4-9H2,1-3H3
InChIKeyZKTVOAKCLUKGJI-UHFFFAOYSA-N
XLogP1.44
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
CID 103106072
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate (CID 103106077) is ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1CCOCC.
What is the InChIKey of ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
The InChIKey is ZKTVOAKCLUKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-7-10-11(12(16)18-6-3)13-14-15(10)8-9-17-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate?
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).