ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate

C14H25N3O3 — CID 107706598

IUPACethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCCCCCO
InChIInChI=1S/C14H25N3O3/c1-3-9-12-13(14(19)20-4-2)15-16-17(12)10-7-5-6-8-11-18/h18H,3-11H2,1-2H3
InChIKeyUUDFKJRMTXGJTK-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.96
Rot. Bonds10

About ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate

ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate (PubChem CID 107706598) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
PubChem CID107706598
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCCCCCO
InChIInChI=1S/C14H25N3O3/c1-3-9-12-13(14(19)20-4-2)15-16-17(12)10-7-5-6-8-11-18/h18H,3-11H2,1-2H3
InChIKeyUUDFKJRMTXGJTK-UHFFFAOYSA-N
XLogP1.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
CID 103106072
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate (CID 107706598) is ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1CCCCCCO.
What is the InChIKey of ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate?
The InChIKey is UUDFKJRMTXGJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-3-9-12-13(14(19)20-4-2)15-16-17(12)10-7-5-6-8-11-18/h18H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate?
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 107706598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).