(8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine

C34H25BrN6O2 — CID 14868165

About (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine

(8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (PubChem CID 14868165) has the molecular formula C34H25BrN6O2 and a molecular weight of 629.52 g/mol. Its IUPAC name is (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.

Molecular Properties

• Compound Name: (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• PubChem CID: 14868165
• Molecular Formula: C34H25BrN6O2
• Molecular Weight: 629.52 g/mol
• Exact Mass: 628.12
• IUPAC Name: (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• SMILES: O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Br)cc4)N=C(c4ccccc4)[C@]32c2ccccc2)cc1
• InChI: InChI=1S/C34H25BrN6O2/c35-28-16-18-29(19-17-28)39-24-38-33(26-12-6-2-7-13-26)37-40(30-20-22-31(23-21-30)41(42)43)34(38,27-14-8-3-9-15-27)32(36-39)25-10-4-1-5-11-25/h1-23H,24H2/t34-/m1/s1
• InChIKey: NBGVVWWFWCGIOZ-UUWRZZSWSA-N
• XLogP: 7.58
• TPSA: 77.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?

The IUPAC name of (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (CID 14868165) is (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.

What is the SMILES notation for (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?

The canonical SMILES for (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccc(Br)cc4)N=C(c4ccccc4)[C@]32c2ccccc2)cc1.

What is the InChIKey of (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?

The InChIKey is NBGVVWWFWCGIOZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H25BrN6O2/c35-28-16-18-29(19-17-28)39-24-38-33(26-12-6-2-7-13-26)37-40(30-20-22-31(23-21-30)41(42)43)34(38,27-14-8-3-9-15-27)32(36-39)25-10-4-1-5-11-25/h1-23H,24H2/t34-/m1/s1.

What are the key properties of (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?

(8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine has a molecular weight of 629.52 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-6-(4-bromophenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is sourced from PubChem (CID 14868165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).