[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate

C21H24ClN4O5P — CID 139071053

IUPAC[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)[C@H](OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccccc1
InChIInChI=1S/C21H24ClN4O5P/c1-4-29-32(28,30-5-2)21(17-9-7-6-8-10-17)31-20(27)19-15(3)26(25-24-19)14-16-11-12-18(22)23-13-16/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1
InChIKeyOPMFTKXPMXFISL-NRFANRHFSA-N
MW478.87 g/mol
LogP4.80
Rot. Bonds10

About [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate

[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 139071053) has the molecular formula C21H24ClN4O5P and a molecular weight of 478.87 g/mol. Its IUPAC name is [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID139071053
Molecular FormulaC21H24ClN4O5P
Molecular Weight478.87 g/mol
Exact Mass478.12
IUPAC Name[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOP(=O)(OCC)[C@H](OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccccc1
InChIInChI=1S/C21H24ClN4O5P/c1-4-29-32(28,30-5-2)21(17-9-7-6-8-10-17)31-20(27)19-15(3)26(25-24-19)14-16-11-12-18(22)23-13-16/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1
InChIKeyOPMFTKXPMXFISL-NRFANRHFSA-N
XLogP4.80
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 54.80
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 [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate (CID 139071053) is [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate is CCOP(=O)(OCC)[C@H](OC(=O)c1nnn(Cc2ccc(Cl)nc2)c1C)c1ccccc1.
What is the InChIKey of [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is OPMFTKXPMXFISL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24ClN4O5P/c1-4-29-32(28,30-5-2)21(17-9-7-6-8-10-17)31-20(27)19-15(3)26(25-24-19)14-16-11-12-18(22)23-13-16/h6-13,21H,4-5,14H2,1-3H3/t21-/m0/s1.
What are the key properties of [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate?
[(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 478.87 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-diethoxyphosphoryl(phenyl)methyl] 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 139071053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).