5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C15H9Cl3N4O2 — CID 171980747

IUPAC5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESCOc1cccc(-c2nnc3c(Cl)c(Cl)c(C#N)c(Cl)n23)c1OC
InChIInChI=1S/C15H9Cl3N4O2/c1-23-9-5-3-4-7(12(9)24-2)14-20-21-15-11(17)10(16)8(6-19)13(18)22(14)15/h3-5H,1-2H3
InChIKeyHUBBWSMXKJMQHL-UHFFFAOYSA-N
MW383.62 g/mol
LogP4.25
Rot. Bonds3

About 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 171980747) has the molecular formula C15H9Cl3N4O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID171980747
Molecular FormulaC15H9Cl3N4O2
Molecular Weight383.62 g/mol
Exact Mass381.98
IUPAC Name5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESCOc1cccc(-c2nnc3c(Cl)c(Cl)c(C#N)c(Cl)n23)c1OC
InChIInChI=1S/C15H9Cl3N4O2/c1-23-9-5-3-4-7(12(9)24-2)14-20-21-15-11(17)10(16)8(6-19)13(18)22(14)15/h3-5H,1-2H3
InChIKeyHUBBWSMXKJMQHL-UHFFFAOYSA-N
XLogP4.25
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 171980747) is 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is COc1cccc(-c2nnc3c(Cl)c(Cl)c(C#N)c(Cl)n23)c1OC.
What is the InChIKey of 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is HUBBWSMXKJMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N4O2/c1-23-9-5-3-4-7(12(9)24-2)14-20-21-15-11(17)10(16)8(6-19)13(18)22(14)15/h3-5H,1-2H3.
What are the key properties of 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 383.62 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trichloro-3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 171980747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).