2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C24H23N5O3S — CID 2921501

About 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 2921501) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

• Compound Name: 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
• PubChem CID: 2921501
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
• SMILES: CC(C)(C)c1ccc(OCc2nnc(Sc3ccc([N+](=O)[O-])cn3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H23N5O3S/c1-24(2,3)17-9-12-20(13-10-17)32-16-21-26-27-23(28(21)18-7-5-4-6-8-18)33-22-14-11-19(15-25-22)29(30)31/h4-15H,16H2,1-3H3
• InChIKey: YFPYLPGHKFDPSY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 95.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	5.60
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-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 2921501) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is CC(C)(C)c1ccc(OCc2nnc(Sc3ccc([N+](=O)[O-])cn3)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

The InChIKey is YFPYLPGHKFDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-24(2,3)17-9-12-20(13-10-17)32-16-21-26-27-23(28(21)18-7-5-4-6-8-18)33-22-14-11-19(15-25-22)29(30)31/h4-15H,16H2,1-3H3.

What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 461.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 2921501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).