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

C19H13N7O3S — CID 30372713

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

3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372713) has the molecular formula C19H13N7O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 30372713
• Molecular Formula: C19H13N7O3S
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.08
• IUPAC Name: 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccc(-c2cc(-c3nnc4sc(-c5ccc([N+](=O)[O-])cc5)nn34)[nH]n2)cc1
• InChI: InChI=1S/C19H13N7O3S/c1-29-14-8-4-11(5-9-14)15-10-16(21-20-15)17-22-23-19-25(17)24-18(30-19)12-2-6-13(7-3-12)26(27)28/h2-10H,1H3,(H,20,21)
• InChIKey: FHUDDOCVMLAHOZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372713) is 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2cc(-c3nnc4sc(-c5ccc([N+](=O)[O-])cc5)nn34)[nH]n2)cc1.

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

The InChIKey is FHUDDOCVMLAHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O3S/c1-29-14-8-4-11(5-9-14)15-10-16(21-20-15)17-22-23-19-25(17)24-18(30-19)12-2-6-13(7-3-12)26(27)28/h2-10H,1H3,(H,20,21).

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

3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 419.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).