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

C19H20Cl3N4O5PS — CID 24764298

IUPAC[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2cnc(Cl)s2)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3N4O5PS/c1-4-29-32(28,30-5-2)18(14-7-6-12(20)8-15(14)21)31-17(27)16-11(3)26(25-24-16)10-13-9-23-19(22)33-13/h6-9,18H,4-5,10H2,1-3H3
InChIKeyPCECFFPYYRDZPH-UHFFFAOYSA-N
MW553.79 g/mol
LogP6.17
Rot. Bonds10

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

[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 24764298) has the molecular formula C19H20Cl3N4O5PS and a molecular weight of 553.79 g/mol. Its IUPAC name is [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID24764298
Molecular FormulaC19H20Cl3N4O5PS
Molecular Weight553.79 g/mol
Exact Mass552.00
IUPAC Name[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2cnc(Cl)s2)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3N4O5PS/c1-4-29-32(28,30-5-2)18(14-7-6-12(20)8-15(14)21)31-17(27)16-11(3)26(25-24-16)10-13-9-23-19(22)33-13/h6-9,18H,4-5,10H2,1-3H3
InChIKeyPCECFFPYYRDZPH-UHFFFAOYSA-N
XLogP6.17
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.17
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 [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (CID 24764298) is [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is CCOP(=O)(OCC)C(OC(=O)c1nnn(Cc2cnc(Cl)s2)c1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is PCECFFPYYRDZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N4O5PS/c1-4-29-32(28,30-5-2)18(14-7-6-12(20)8-15(14)21)31-17(27)16-11(3)26(25-24-16)10-13-9-23-19(22)33-13/h6-9,18H,4-5,10H2,1-3H3.
What are the key properties of [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
[(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 553.79 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 24764298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).