3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H14N6OS — CID 135658785

About 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135658785) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 135658785
• Molecular Formula: C15H14N6OS
• Molecular Weight: 326.39 g/mol
• Exact Mass: 326.09
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccc(Cc2nnc3sc(-c4cn[nH]c4C)nn23)cc1
• InChI: InChI=1S/C15H14N6OS/c1-9-12(8-16-17-9)14-20-21-13(18-19-15(21)23-14)7-10-3-5-11(22-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,17)
• InChIKey: KEWACFRKYIOLNU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.39
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135658785) is 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4cn[nH]c4C)nn23)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is KEWACFRKYIOLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-9-12(8-16-17-9)14-20-21-13(18-19-15(21)23-14)7-10-3-5-11(22-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,17).

What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).