2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine

C20H11Cl2N7O2S — CID 24565826

About 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine (PubChem CID 24565826) has the molecular formula C20H11Cl2N7O2S and a molecular weight of 484.33 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine
• PubChem CID: 24565826
• Molecular Formula: C20H11Cl2N7O2S
• Molecular Weight: 484.33 g/mol
• Exact Mass: 483.01
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine
• SMILES: O=[N+]([O-])c1c(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)nc2ccccn12
• InChI: InChI=1S/C20H11Cl2N7O2S/c21-14-7-6-13(10-15(14)22)28-17(12-4-3-8-23-11-12)25-26-20(28)32-18-19(29(30)31)27-9-2-1-5-16(27)24-18/h1-11H
• InChIKey: RYJRTQXXENYOGM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 104.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.33
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
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 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine (CID 24565826) is 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine.

What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine?

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine is O=[N+]([O-])c1c(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)nc2ccccn12.

What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine?

The InChIKey is RYJRTQXXENYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N7O2S/c21-14-7-6-13(10-15(14)22)28-17(12-4-3-8-23-11-12)25-26-20(28)32-18-19(29(30)31)27-9-2-1-5-16(27)24-18/h1-11H.

What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine?

2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine has a molecular weight of 484.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-nitroimidazo[1,2-a]pyridine is sourced from PubChem (CID 24565826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).