3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H10Cl2N4OS — CID 123548618

IUPAC3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C17H10Cl2N4OS/c18-11-6-7-12(13(19)9-11)15-22-23-16(24)14(20-21-17(23)25-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyWTOAWTDYYYIBDD-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.11
Rot. Bonds3

About 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 123548618) has the molecular formula C17H10Cl2N4OS and a molecular weight of 389.27 g/mol. Its IUPAC name is 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID123548618
Molecular FormulaC17H10Cl2N4OS
Molecular Weight389.27 g/mol
Exact Mass388.00
IUPAC Name3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C17H10Cl2N4OS/c18-11-6-7-12(13(19)9-11)15-22-23-16(24)14(20-21-17(23)25-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyWTOAWTDYYYIBDD-UHFFFAOYSA-N
XLogP4.11
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one 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 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 123548618) is 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(Cc2ccccc2)nnc2sc(-c3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is WTOAWTDYYYIBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4OS/c18-11-6-7-12(13(19)9-11)15-22-23-16(24)14(20-21-17(23)25-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 389.27 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2,4-dichlorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 123548618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).