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

C34H26N6O2 — CID 14868163

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

(8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (PubChem CID 14868163) has the molecular formula C34H26N6O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.

Molecular Properties

• Compound Name: (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• PubChem CID: 14868163
• Molecular Formula: C34H26N6O2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.21
• IUPAC Name: (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
• SMILES: O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N3CN(c4ccccc4)N=C(c4ccccc4)[C@]32c2ccccc2)cc1
• InChI: InChI=1S/C34H26N6O2/c41-40(42)31-23-21-30(22-24-31)39-34(28-17-9-3-10-18-28)32(26-13-5-1-6-14-26)35-38(29-19-11-4-12-20-29)25-37(34)33(36-39)27-15-7-2-8-16-27/h1-24H,25H2/t34-/m1/s1
• InChIKey: UZAXAHNCJVXPBE-UUWRZZSWSA-N
• XLogP: 6.81
• TPSA: 77.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.81
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)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?

The IUPAC name of (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (CID 14868163) is (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.

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

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

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

The InChIKey is UZAXAHNCJVXPBE-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H26N6O2/c41-40(42)31-23-21-30(22-24-31)39-34(28-17-9-3-10-18-28)32(26-13-5-1-6-14-26)35-38(29-19-11-4-12-20-29)25-37(34)33(36-39)27-15-7-2-8-16-27/h1-24H,25H2/t34-/m1/s1.

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

(8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine has a molecular weight of 550.62 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-1-(4-nitrophenyl)-3,6,8,8a-tetraphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is sourced from PubChem (CID 14868163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).