6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C24H28N4S — CID 7313666

IUPAC6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn23)cc1
InChIInChI=1S/C24H28N4S/c1-15-8-10-16(11-9-15)20-25-26-22-28(20)27-21(29-22)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,1-7H3
InChIKeyQLHXJKKRCJVYBE-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.42
Rot. Bonds2

About 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7313666) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7313666
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn23)cc1
InChIInChI=1S/C24H28N4S/c1-15-8-10-16(11-9-15)20-25-26-22-28(20)27-21(29-22)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,1-7H3
InChIKeyQLHXJKKRCJVYBE-UHFFFAOYSA-N
XLogP6.42
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1235396
3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936948
6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51043338
3-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16765985
6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374222
6-methyl-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850584
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840504

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7313666) is 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn23)cc1.
What is the InChIKey of 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QLHXJKKRCJVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-15-8-10-16(11-9-15)20-25-26-22-28(20)27-21(29-22)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,1-7H3.
What are the key properties of 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 404.58 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-ditert-butylphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7313666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).