3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H18N4S — CID 13452888

IUPAC3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(CC(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C23H18N4S/c1-4-10-17(11-5-1)20(18-12-6-2-7-13-18)16-21-24-25-23-27(21)26-22(28-23)19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyBBJPDNVYQZLRHO-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.23
Rot. Bonds5

About 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 13452888) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID13452888
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(CC(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C23H18N4S/c1-4-10-17(11-5-1)20(18-12-6-2-7-13-18)16-21-24-25-23-27(21)26-22(28-23)19-14-8-3-9-15-19/h1-15,20H,16H2
InChIKeyBBJPDNVYQZLRHO-UHFFFAOYSA-N
XLogP5.23
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 13452888) is 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(CC(c4ccccc4)c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BBJPDNVYQZLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c1-4-10-17(11-5-1)20(18-12-6-2-7-13-18)16-21-24-25-23-27(21)26-22(28-23)19-14-8-3-9-15-19/h1-15,20H,16H2.
What are the key properties of 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenylethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 13452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).