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

C35H28N6O2 — CID 14868169

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

(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (PubChem CID 14868169) has the molecular formula C35H28N6O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is (8aR)-6-(4-methylphenyl)-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-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• PubChem CID: 14868169
• Molecular Formula: C35H28N6O2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.23
• IUPAC Name: (8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• SMILES: Cc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)[C@]3(c3ccccc3)C(c3ccccc3)=N2)cc1
• InChI: InChI=1S/C35H28N6O2/c1-26-17-19-30(20-18-26)39-25-38-34(28-13-7-3-8-14-28)37-40(31-21-23-32(24-22-31)41(42)43)35(38,29-15-9-4-10-16-29)33(36-39)27-11-5-2-6-12-27/h2-24H,25H2,1H3/t35-/m1/s1
• InChIKey: UMMHQYVFTQARLU-PGUFJCEWSA-N
• XLogP: 7.12
• 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	564.65
LogP ≤ 5	7.12
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-methylphenyl)-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-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (CID 14868169) is (8aR)-6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is Cc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)[C@]3(c3ccccc3)C(c3ccccc3)=N2)cc1.

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

The InChIKey is UMMHQYVFTQARLU-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H28N6O2/c1-26-17-19-30(20-18-26)39-25-38-34(28-13-7-3-8-14-28)37-40(31-21-23-32(24-22-31)41(42)43)35(38,29-15-9-4-10-16-29)33(36-39)27-11-5-2-6-12-27/h2-24H,25H2,1H3/t35-/m1/s1.

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

(8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine has a molecular weight of 564.65 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-6-(4-methylphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is sourced from PubChem (CID 14868169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).