3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H19ClN4S — CID 3806587

IUPAC3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1ccc(-c2nnc3n2N=C(c2ccccc2Cl)CS3)cc1
InChIInChI=1S/C20H19ClN4S/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(12-26-19)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3
InChIKeyQAJNYZZBTFKJOO-UHFFFAOYSA-N
MW382.92 g/mol
LogP5.25
Rot. Bonds2

About 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3806587) has the molecular formula C20H19ClN4S and a molecular weight of 382.92 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3806587
Molecular FormulaC20H19ClN4S
Molecular Weight382.92 g/mol
Exact Mass382.10
IUPAC Name3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1ccc(-c2nnc3n2N=C(c2ccccc2Cl)CS3)cc1
InChIInChI=1S/C20H19ClN4S/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(12-26-19)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3
InChIKeyQAJNYZZBTFKJOO-UHFFFAOYSA-N
XLogP5.25
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 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-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3806587) is 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)c1ccc(-c2nnc3n2N=C(c2ccccc2Cl)CS3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is QAJNYZZBTFKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4S/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(12-26-19)15-6-4-5-7-16(15)21/h4-11H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 382.92 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).