[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate

C21H22Cl3N4O5P — CID 24879544

IUPAC[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl3N4O5P/c1-4-31-34(30,32-5-2)21(16-8-7-15(22)10-17(16)23)33-20(29)19-13(3)28(27-26-19)12-14-6-9-18(24)25-11-14/h6-11,21H,4-5,12H2,1-3H3
InChIKeyIFRIQBCUCQEEJM-UHFFFAOYSA-N
MW547.76 g/mol
LogP6.11
Rot. Bonds10

About [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate

[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 24879544) has the molecular formula C21H22Cl3N4O5P and a molecular weight of 547.76 g/mol. Its IUPAC name is [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID24879544
Molecular FormulaC21H22Cl3N4O5P
Molecular Weight547.76 g/mol
Exact Mass546.04
IUPAC Name[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl3N4O5P/c1-4-31-34(30,32-5-2)21(16-8-7-15(22)10-17(16)23)33-20(29)19-13(3)28(27-26-19)12-14-6-9-18(24)25-11-14/h6-11,21H,4-5,12H2,1-3H3
InChIKeyIFRIQBCUCQEEJM-UHFFFAOYSA-N
XLogP6.11
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 56.11
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 [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate (CID 24879544) is [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate is CCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is IFRIQBCUCQEEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N4O5P/c1-4-31-34(30,32-5-2)21(16-8-7-15(22)10-17(16)23)33-20(29)19-13(3)28(27-26-19)12-14-6-9-18(24)25-11-14/h6-11,21H,4-5,12H2,1-3H3.
What are the key properties of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 547.76 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 24879544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).