3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole

C28H18Br2N6S2 — CID 4530857

About 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole

3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 4530857) has the molecular formula C28H18Br2N6S2 and a molecular weight of 662.44 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 4530857
• Molecular Formula: C28H18Br2N6S2
• Molecular Weight: 662.44 g/mol
• Exact Mass: 659.94
• IUPAC Name: 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
• SMILES: Brc1ccc(-c2nnc(SSc3nnc(-c4ccc(Br)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H18Br2N6S2/c29-21-15-11-19(12-16-21)25-31-33-27(35(25)23-7-3-1-4-8-23)37-38-28-34-32-26(20-13-17-22(30)18-14-20)36(28)24-9-5-2-6-10-24/h1-18H
• InChIKey: ARFARNQWVVVNIW-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.44
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole (CID 4530857) is 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole.

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

The canonical SMILES for 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole is Brc1ccc(-c2nnc(SSc3nnc(-c4ccc(Br)cc4)n3-c3ccccc3)n2-c2ccccc2)cc1.

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

The InChIKey is ARFARNQWVVVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2N6S2/c29-21-15-11-19(12-16-21)25-31-33-27(35(25)23-7-3-1-4-8-23)37-38-28-34-32-26(20-13-17-22(30)18-14-20)36(28)24-9-5-2-6-10-24/h1-18H.

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

3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 662.44 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 4530857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).