azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C46H40F6N14O2 — CID 158083302

About azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158083302) has the molecular formula C46H40F6N14O2 and a molecular weight of 934.91 g/mol. Its IUPAC name is azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 158083302
• Molecular Formula: C46H40F6N14O2
• Molecular Weight: 934.91 g/mol
• Exact Mass: 934.34
• IUPAC Name: azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(Cc4ccccc4)nn3)cnc12.[N-]=[N+]=NCc1ccccc1
• InChI: InChI=1S/C23H20F3N7O.C16H13F3N4O.C7H7N3/c24-23(25,26)16-7-8-19-17(11-16)29-21(27-9-4-10-34)22-28-12-20(33(19)22)18-14-32(31-30-18)13-15-5-2-1-3-6-15;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;8-10-9-6-7-4-2-1-3-5-7/h1-3,5-8,11-12,14,34H,4,9-10,13H2,(H,27,29);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-5H,6H2
• InChIKey: FNFDJDUELQUQGZ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 204.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The IUPAC name of azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158083302) is azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

What is the SMILES notation for azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The canonical SMILES for azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(Cc4ccccc4)nn3)cnc12.[N-]=[N+]=NCc1ccccc1.

What is the InChIKey of azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The InChIKey is FNFDJDUELQUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O.C16H13F3N4O.C7H7N3/c24-23(25,26)16-7-8-19-17(11-16)29-21(27-9-4-10-34)22-28-12-20(33(19)22)18-14-32(31-30-18)13-15-5-2-1-3-6-15;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;8-10-9-6-7-4-2-1-3-5-7/h1-3,5-8,11-12,14,34H,4,9-10,13H2,(H,27,29);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-5H,6H2.

What are the key properties of azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 934.91 g/mol, XLogP of 9.18, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158083302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).