[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate

C21H24ClN4O5P — CID 132605467

IUPAC[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCOP(=O)(CC(Cn1cc(-c2ccccc2)nn1)OC(=O)c1cccnc1Cl)OCC
InChIInChI=1S/C21H24ClN4O5P/c1-3-29-32(28,30-4-2)15-17(31-21(27)18-11-8-12-23-20(18)22)13-26-14-19(24-25-26)16-9-6-5-7-10-16/h5-12,14,17H,3-4,13,15H2,1-2H3
InChIKeyJXKNDWVSXBHZOO-UHFFFAOYSA-N
MW478.87 g/mol
LogP4.49
Rot. Bonds11

About [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate

[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 132605467) has the molecular formula C21H24ClN4O5P and a molecular weight of 478.87 g/mol. Its IUPAC name is [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID132605467
Molecular FormulaC21H24ClN4O5P
Molecular Weight478.87 g/mol
Exact Mass478.12
IUPAC Name[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCOP(=O)(CC(Cn1cc(-c2ccccc2)nn1)OC(=O)c1cccnc1Cl)OCC
InChIInChI=1S/C21H24ClN4O5P/c1-3-29-32(28,30-4-2)15-17(31-21(27)18-11-8-12-23-20(18)22)13-26-14-19(24-25-26)16-9-6-5-7-10-16/h5-12,14,17H,3-4,13,15H2,1-2H3
InChIKeyJXKNDWVSXBHZOO-UHFFFAOYSA-N
XLogP4.49
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate (CID 132605467) is [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate is CCOP(=O)(CC(Cn1cc(-c2ccccc2)nn1)OC(=O)c1cccnc1Cl)OCC.
What is the InChIKey of [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is JXKNDWVSXBHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN4O5P/c1-3-29-32(28,30-4-2)15-17(31-21(27)18-11-8-12-23-20(18)22)13-26-14-19(24-25-26)16-9-6-5-7-10-16/h5-12,14,17H,3-4,13,15H2,1-2H3.
What are the key properties of [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate?
[1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 478.87 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-diethoxyphosphoryl-3-(4-phenyltriazol-1-yl)propan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 132605467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).