3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole

C35H32N8O4S2 — CID 14661721

About 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole

3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole (PubChem CID 14661721) has the molecular formula C35H32N8O4S2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 14661721
• Molecular Formula: C35H32N8O4S2
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.20
• IUPAC Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
• SMILES: O=[N+]([O-])c1ccc(CSc2nnc(CCCCCc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3-c3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C35H32N8O4S2/c44-42(45)30-20-16-26(17-21-30)24-48-34-38-36-32(40(34)28-10-4-1-5-11-28)14-8-3-9-15-33-37-39-35(41(33)29-12-6-2-7-13-29)49-25-27-18-22-31(23-19-27)43(46)47/h1-2,4-7,10-13,16-23H,3,8-9,14-15,24-25H2
• InChIKey: XDPSJHSHQKQAHO-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 147.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole (CID 14661721) is 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole?

The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(CCCCCc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3-c3ccccc3)n2-c2ccccc2)cc1.

What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole?

The InChIKey is XDPSJHSHQKQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O4S2/c44-42(45)30-20-16-26(17-21-30)24-48-34-38-36-32(40(34)28-10-4-1-5-11-28)14-8-3-9-15-33-37-39-35(41(33)29-12-6-2-7-13-29)49-25-27-18-22-31(23-19-27)43(46)47/h1-2,4-7,10-13,16-23H,3,8-9,14-15,24-25H2.

What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole?

3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole has a molecular weight of 692.83 g/mol, XLogP of 8.20, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 14661721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).