3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H19ClN4OS — CID 22332332

IUPAC3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C20H19ClN4OS/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(27-19)12-26-16-7-5-4-6-15(16)21/h4-11H,12H2,1-3H3
InChIKeyRUOJSPKODICBLY-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.38
Rot. Bonds4

About 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 22332332) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID22332332
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C20H19ClN4OS/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(27-19)12-26-16-7-5-4-6-15(16)21/h4-11H,12H2,1-3H3
InChIKeyRUOJSPKODICBLY-UHFFFAOYSA-N
XLogP5.38
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 22332332) is 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RUOJSPKODICBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-20(2,3)14-10-8-13(9-11-14)18-22-23-19-25(18)24-17(27-19)12-26-16-7-5-4-6-15(16)21/h4-11H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 398.92 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-[(2-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 22332332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).