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

C17H14N4S — CID 2991242

IUPAC6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-12-15-18-19-17-21(15)20-16(22-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyQFFYSZISVJLJSV-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.64
Rot. Bonds4

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

6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2991242) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2991242
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-12-15-18-19-17-21(15)20-16(22-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyQFFYSZISVJLJSV-UHFFFAOYSA-N
XLogP3.64
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2991242) is 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QFFYSZISVJLJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-12-15-18-19-17-21(15)20-16(22-17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 306.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2991242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).