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

C20H20N4OS — CID 663326

IUPAC3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(-c3ccc(C(C)(C)C)cc3)nnc2s1
InChIInChI=1S/C20H20N4OS/c1-20(2,3)14-11-9-13(10-12-14)17-21-22-19-24(17)23-18(26-19)15-7-5-6-8-16(15)25-4/h5-12H,1-4H3
InChIKeySLOVBRVGJARESR-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.83
Rot. Bonds3

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

3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663326) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663326
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(-c3ccc(C(C)(C)C)cc3)nnc2s1
InChIInChI=1S/C20H20N4OS/c1-20(2,3)14-11-9-13(10-12-14)17-21-22-19-24(17)23-18(26-19)15-7-5-6-8-16(15)25-4/h5-12H,1-4H3
InChIKeySLOVBRVGJARESR-UHFFFAOYSA-N
XLogP4.83
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[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-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663326) is 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nn2c(-c3ccc(C(C)(C)C)cc3)nnc2s1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SLOVBRVGJARESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-20(2,3)14-11-9-13(10-12-14)17-21-22-19-24(17)23-18(26-19)15-7-5-6-8-16(15)25-4/h5-12H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 364.47 g/mol, XLogP of 4.83, 3 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-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).