dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate

C11H18N3O7P — CID 10958596

IUPACdimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate
SMILESCCOP(=O)(Cn1nnc(C(=O)OC)c1C(=O)OC)OCC
InChIInChI=1S/C11H18N3O7P/c1-5-20-22(17,21-6-2)7-14-9(11(16)19-4)8(12-13-14)10(15)18-3/h5-7H2,1-4H3
InChIKeyPLEITYDQIJJIBL-UHFFFAOYSA-N
MW335.25 g/mol
LogP1.07
Rot. Bonds8

About dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate

dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate (PubChem CID 10958596) has the molecular formula C11H18N3O7P and a molecular weight of 335.25 g/mol. Its IUPAC name is dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate
PubChem CID10958596
Molecular FormulaC11H18N3O7P
Molecular Weight335.25 g/mol
Exact Mass335.09
IUPAC Namedimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate
SMILESCCOP(=O)(Cn1nnc(C(=O)OC)c1C(=O)OC)OCC
InChIInChI=1S/C11H18N3O7P/c1-5-20-22(17,21-6-2)7-14-9(11(16)19-4)8(12-13-14)10(15)18-3/h5-7H2,1-4H3
InChIKeyPLEITYDQIJJIBL-UHFFFAOYSA-N
XLogP1.07
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate (CID 10958596) is dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate is CCOP(=O)(Cn1nnc(C(=O)OC)c1C(=O)OC)OCC.
What is the InChIKey of dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate?
The InChIKey is PLEITYDQIJJIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O7P/c1-5-20-22(17,21-6-2)7-14-9(11(16)19-4)8(12-13-14)10(15)18-3/h5-7H2,1-4H3.
What are the key properties of dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate?
dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate has a molecular weight of 335.25 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(diethoxyphosphorylmethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 10958596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).