3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C27H22F3N7O2 — CID 42865048

About 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865048) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 42865048
• Molecular Formula: C27H22F3N7O2
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3nc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)n12
• InChI: InChI=1S/C27H22F3N7O2/c28-27(29,30)19-11-9-18(10-12-19)17-34-13-15-35(16-14-34)26-31-22-7-3-1-5-20(22)24-32-33-25(36(24)26)21-6-2-4-8-23(21)37(38)39/h1-12H,13-17H2
• InChIKey: ULBZZMVYFNXIKV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 92.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865048) is 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3nc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)n12.

What is the InChIKey of 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is ULBZZMVYFNXIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c28-27(29,30)19-11-9-18(10-12-19)17-34-13-15-35(16-14-34)26-31-22-7-3-1-5-20(22)24-32-33-25(36(24)26)21-6-2-4-8-23(21)37(38)39/h1-12H,13-17H2.

What are the key properties of 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 533.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).