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

C20H19ClN4S2 — CID 4277036

IUPAC3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(SCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C20H19ClN4S2/c1-20(2,3)15-10-8-13(9-11-15)17-22-23-18-25(17)24-19(27-18)26-12-14-6-4-5-7-16(14)21/h4-11H,12H2,1-3H3
InChIKeyCKKSQGICNOUDPK-UHFFFAOYSA-N
MW414.99 g/mol
LogP6.10
Rot. Bonds4

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

3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4277036) has the molecular formula C20H19ClN4S2 and a molecular weight of 414.99 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4277036
Molecular FormulaC20H19ClN4S2
Molecular Weight414.99 g/mol
Exact Mass414.07
IUPAC Name3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(SCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C20H19ClN4S2/c1-20(2,3)15-10-8-13(9-11-15)17-22-23-18-25(17)24-19(27-18)26-12-14-6-4-5-7-16(14)21/h4-11H,12H2,1-3H3
InChIKeyCKKSQGICNOUDPK-UHFFFAOYSA-N
XLogP6.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.99
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4277036) is 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(-c2nnc3sc(SCc4ccccc4Cl)nn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CKKSQGICNOUDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4S2/c1-20(2,3)15-10-8-13(9-11-15)17-22-23-18-25(17)24-19(27-18)26-12-14-6-4-5-7-16(14)21/h4-11H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 414.99 g/mol, XLogP of 6.10, 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-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4277036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).