ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate

C13H24N3O6P — CID 148784728

IUPACethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate
SMILESCCOC(=O)n1cc(COCCOCCP(C)(=O)OCC)nn1
InChIInChI=1S/C13H24N3O6P/c1-4-21-13(17)16-10-12(14-15-16)11-20-7-6-19-8-9-23(3,18)22-5-2/h10H,4-9,11H2,1-3H3
InChIKeyOKZVAABRDNSXNI-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.76
Rot. Bonds11

About ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate

ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate (PubChem CID 148784728) has the molecular formula C13H24N3O6P and a molecular weight of 349.32 g/mol. Its IUPAC name is ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate
PubChem CID148784728
Molecular FormulaC13H24N3O6P
Molecular Weight349.32 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate
SMILESCCOC(=O)n1cc(COCCOCCP(C)(=O)OCC)nn1
InChIInChI=1S/C13H24N3O6P/c1-4-21-13(17)16-10-12(14-15-16)11-20-7-6-19-8-9-23(3,18)22-5-2/h10H,4-9,11H2,1-3H3
InChIKeyOKZVAABRDNSXNI-UHFFFAOYSA-N
XLogP1.76
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate (CID 148784728) is ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate is CCOC(=O)n1cc(COCCOCCP(C)(=O)OCC)nn1.
What is the InChIKey of ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate?
The InChIKey is OKZVAABRDNSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N3O6P/c1-4-21-13(17)16-10-12(14-15-16)11-20-7-6-19-8-9-23(3,18)22-5-2/h10H,4-9,11H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate?
ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 1.76, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate is sourced from PubChem (CID 148784728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).