ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate

C11H19N3O3 — CID 83231513

IUPACethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOCCCn1c(C)nnc1C(=O)OCC
InChIInChI=1S/C11H19N3O3/c1-4-16-8-6-7-14-9(3)12-13-10(14)11(15)17-5-2/h4-8H2,1-3H3
InChIKeyHDZYLHSJLYKONA-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.19
Rot. Bonds7

About ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83231513) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83231513
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nameethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOCCCn1c(C)nnc1C(=O)OCC
InChIInChI=1S/C11H19N3O3/c1-4-16-8-6-7-14-9(3)12-13-10(14)11(15)17-5-2/h4-8H2,1-3H3
InChIKeyHDZYLHSJLYKONA-UHFFFAOYSA-N
XLogP1.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83231513) is ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOCCCn1c(C)nnc1C(=O)OCC.
What is the InChIKey of ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HDZYLHSJLYKONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-16-8-6-7-14-9(3)12-13-10(14)11(15)17-5-2/h4-8H2,1-3H3.
What are the key properties of ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).