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

C18H16N4S — CID 1234099

IUPAC3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4S/c1-13-7-10-15(11-8-13)17-19-20-18-22(17)21-16(23-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3
InChIKeyWCBQIFIMSZEPCD-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234099) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234099
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4S/c1-13-7-10-15(11-8-13)17-19-20-18-22(17)21-16(23-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3
InChIKeyWCBQIFIMSZEPCD-UHFFFAOYSA-N
XLogP3.95
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234099) is 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WCBQIFIMSZEPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-13-7-10-15(11-8-13)17-19-20-18-22(17)21-16(23-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3.
What are the key properties of 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 320.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).