2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C20H16N6O2S — CID 31253990

About 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 31253990) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

• Compound Name: 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
• PubChem CID: 31253990
• Molecular Formula: C20H16N6O2S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
• SMILES: Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cn3)nnc2-c2cccnc2)c(C)c1
• InChI: InChI=1S/C20H16N6O2S/c1-13-5-7-17(14(2)10-13)25-19(15-4-3-9-21-11-15)23-24-20(25)29-18-8-6-16(12-22-18)26(27)28/h3-12H,1-2H3
• InChIKey: RZBPPZWBAVGTBH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
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 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 31253990) is 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cn3)nnc2-c2cccnc2)c(C)c1.

What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The InChIKey is RZBPPZWBAVGTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-13-5-7-17(14(2)10-13)25-19(15-4-3-9-21-11-15)23-24-20(25)29-18-8-6-16(12-22-18)26(27)28/h3-12H,1-2H3.

What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 404.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 31253990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).