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

C16H12N4S — CID 662605

IUPAC3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H12N4S/c1-11-6-5-9-13(10-11)14-17-18-16-20(14)19-15(21-16)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyNYFGRUROQCFCSI-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.83
Rot. Bonds2

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

3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662605) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662605
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H12N4S/c1-11-6-5-9-13(10-11)14-17-18-16-20(14)19-15(21-16)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyNYFGRUROQCFCSI-UHFFFAOYSA-N
XLogP3.83
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662605) is 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NYFGRUROQCFCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-11-6-5-9-13(10-11)14-17-18-16-20(14)19-15(21-16)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 292.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).