5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole

C13H22N3O4PS — CID 14062771

IUPAC5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESCCOC(CP(=O)(OCC)OCC)c1sc2ncnn2c1C
InChIInChI=1S/C13H22N3O4PS/c1-5-18-11(8-21(17,19-6-2)20-7-3)12-10(4)16-13(22-12)14-9-15-16/h9,11H,5-8H2,1-4H3
InChIKeyOEAIGTWKYAAWAC-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.44
Rot. Bonds9

About 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole

5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole (PubChem CID 14062771) has the molecular formula C13H22N3O4PS and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
PubChem CID14062771
Molecular FormulaC13H22N3O4PS
Molecular Weight347.38 g/mol
Exact Mass347.11
IUPAC Name5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESCCOC(CP(=O)(OCC)OCC)c1sc2ncnn2c1C
InChIInChI=1S/C13H22N3O4PS/c1-5-18-11(8-21(17,19-6-2)20-7-3)12-10(4)16-13(22-12)14-9-15-16/h9,11H,5-8H2,1-4H3
InChIKeyOEAIGTWKYAAWAC-UHFFFAOYSA-N
XLogP3.44
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole (CID 14062771) is 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole is CCOC(CP(=O)(OCC)OCC)c1sc2ncnn2c1C.
What is the InChIKey of 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The InChIKey is OEAIGTWKYAAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O4PS/c1-5-18-11(8-21(17,19-6-2)20-7-3)12-10(4)16-13(22-12)14-9-15-16/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole has a molecular weight of 347.38 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-diethoxyphosphoryl-1-ethoxyethyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 14062771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).