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

C15H12N4S2 — CID 936363

IUPAC3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIInChI=1S/C15H12N4S2/c1-10-4-6-11(7-5-10)14-16-17-15-19(14)18-13(21-15)9-12-3-2-8-20-12/h2-8H,9H2,1H3
InChIKeyLLIVXTDGJRHFGG-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.81
Rot. Bonds3

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

3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 936363) has the molecular formula C15H12N4S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID936363
Molecular FormulaC15H12N4S2
Molecular Weight312.42 g/mol
Exact Mass312.05
IUPAC Name3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIInChI=1S/C15H12N4S2/c1-10-4-6-11(7-5-10)14-16-17-15-19(14)18-13(21-15)9-12-3-2-8-20-12/h2-8H,9H2,1H3
InChIKeyLLIVXTDGJRHFGG-UHFFFAOYSA-N
XLogP3.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 936363) is 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LLIVXTDGJRHFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S2/c1-10-4-6-11(7-5-10)14-16-17-15-19(14)18-13(21-15)9-12-3-2-8-20-12/h2-8H,9H2,1H3.
What are the key properties of 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 936363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).