N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline

C24H18F5N7O2 — CID 118118878

About N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline

N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline (PubChem CID 118118878) has the molecular formula C24H18F5N7O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline.

Molecular Properties

• Compound Name: N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline
• PubChem CID: 118118878
• Molecular Formula: C24H18F5N7O2
• Molecular Weight: 531.45 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline
• SMILES: CCN(CCn1nncc1-c1c(F)c(F)c(F)c(F)c1F)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C24H18F5N7O2/c1-2-34(16-7-3-14(4-8-16)31-32-15-5-9-17(10-6-15)36(37)38)11-12-35-18(13-30-33-35)19-20(25)22(27)24(29)23(28)21(19)26/h3-10,13H,2,11-12H2,1H3/b32-31+
• InChIKey: XAODUXCMZRLFNY-QNEJGDQOSA-N
• XLogP: 6.49
• TPSA: 101.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline?

The IUPAC name of N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline (CID 118118878) is N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline.

What is the SMILES notation for N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline?

The canonical SMILES for N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline is CCN(CCn1nncc1-c1c(F)c(F)c(F)c(F)c1F)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline?

The InChIKey is XAODUXCMZRLFNY-QNEJGDQOSA-N. The full InChI is InChI=1S/C24H18F5N7O2/c1-2-34(16-7-3-14(4-8-16)31-32-15-5-9-17(10-6-15)36(37)38)11-12-35-18(13-30-33-35)19-20(25)22(27)24(29)23(28)21(19)26/h3-10,13H,2,11-12H2,1H3/b32-31+.

What are the key properties of N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline?

N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline has a molecular weight of 531.45 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-[2-[5-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]ethyl]aniline is sourced from PubChem (CID 118118878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).