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

C19H13N7O2S — CID 30373946

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

3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30373946) has the molecular formula C19H13N7O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 30373946
• Molecular Formula: C19H13N7O2S
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.09
• IUPAC Name: 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1cc(-c2nnc3sc(-c4cc(-c5ccccc5)n[nH]4)nn23)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H13N7O2S/c1-11-9-13(7-8-16(11)26(27)28)17-22-23-19-25(17)24-18(29-19)15-10-14(20-21-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)
• InChIKey: JBDHFKRWHWMVFE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30373946) is 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nnc3sc(-c4cc(-c5ccccc5)n[nH]4)nn23)ccc1[N+](=O)[O-].

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

The InChIKey is JBDHFKRWHWMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2S/c1-11-9-13(7-8-16(11)26(27)28)17-22-23-19-25(17)24-18(29-19)15-10-14(20-21-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21).

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

3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 403.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30373946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).