methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

C24H19Cl3N6O4 — CID 159620050

IUPACmethyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(Cl)cc(CCc2ccccc2)n2ncnc12.COC(=O)c1c(Cl)cc(Cl)n2ncnc12
InChIInChI=1S/C16H14ClN3O2.C8H5Cl2N3O2/c1-22-16(21)14-13(17)9-12(20-15(14)18-10-19-20)8-7-11-5-3-2-4-6-11;1-15-8(14)6-4(9)2-5(10)13-7(6)11-3-12-13/h2-6,9-10H,7-8H2,1H3;2-3H,1H3
InChIKeyMNTZHNPBVCCWCZ-UHFFFAOYSA-N
MW561.81 g/mol
LogP4.78
Rot. Bonds5

About methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (PubChem CID 159620050) has the molecular formula C24H19Cl3N6O4 and a molecular weight of 561.81 g/mol. Its IUPAC name is methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
PubChem CID159620050
Molecular FormulaC24H19Cl3N6O4
Molecular Weight561.81 g/mol
Exact Mass560.05
IUPAC Namemethyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(Cl)cc(CCc2ccccc2)n2ncnc12.COC(=O)c1c(Cl)cc(Cl)n2ncnc12
InChIInChI=1S/C16H14ClN3O2.C8H5Cl2N3O2/c1-22-16(21)14-13(17)9-12(20-15(14)18-10-19-20)8-7-11-5-3-2-4-6-11;1-15-8(14)6-4(9)2-5(10)13-7(6)11-3-12-13/h2-6,9-10H,7-8H2,1H3;2-3H,1H3
InChIKeyMNTZHNPBVCCWCZ-UHFFFAOYSA-N
XLogP4.78
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.81
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (CID 159620050) is methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is COC(=O)c1c(Cl)cc(CCc2ccccc2)n2ncnc12.COC(=O)c1c(Cl)cc(Cl)n2ncnc12.
What is the InChIKey of methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The InChIKey is MNTZHNPBVCCWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2.C8H5Cl2N3O2/c1-22-16(21)14-13(17)9-12(20-15(14)18-10-19-20)8-7-11-5-3-2-4-6-11;1-15-8(14)6-4(9)2-5(10)13-7(6)11-3-12-13/h2-6,9-10H,7-8H2,1H3;2-3H,1H3.
What are the key properties of methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate has a molecular weight of 561.81 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate;methyl 5,7-dichloro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 159620050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).