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

C23H13ClN6O2S — CID 135423967

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

3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135423967) has the molecular formula C23H13ClN6O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 135423967
• Molecular Formula: C23H13ClN6O2S
• Molecular Weight: 472.92 g/mol
• Exact Mass: 472.05
• IUPAC Name: 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: O=[N+]([O-])c1ccc(-c2nn3c(-c4[nH]c5ccc(Cl)cc5c4-c4ccccc4)nnc3s2)cc1
• InChI: InChI=1S/C23H13ClN6O2S/c24-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(25-18)21-26-27-23-29(21)28-22(33-23)14-6-9-16(10-7-14)30(31)32/h1-12,25H
• InChIKey: RSCKGUBEHVXEHV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.92
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135423967) is 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(-c2nn3c(-c4[nH]c5ccc(Cl)cc5c4-c4ccccc4)nnc3s2)cc1.

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

The InChIKey is RSCKGUBEHVXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN6O2S/c24-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(25-18)21-26-27-23-29(21)28-22(33-23)14-6-9-16(10-7-14)30(31)32/h1-12,25H.

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

3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 472.92 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135423967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).