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

C23H20F3N7O — CID 59333300

IUPAC3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(Cc4ccccc4)nn3)cnc12
InChIInChI=1S/C23H20F3N7O/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/h1-3,5-8,11-12,14,34H,4,9-10,13H2,(H,27,29)
InChIKeyGRVOFJKTYFVSJQ-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.00
Rot. Bonds7

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

3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 59333300) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID59333300
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(Cc4ccccc4)nn3)cnc12
InChIInChI=1S/C23H20F3N7O/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/h1-3,5-8,11-12,14,34H,4,9-10,13H2,(H,27,29)
InChIKeyGRVOFJKTYFVSJQ-UHFFFAOYSA-N
XLogP4.00
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 59333300) is 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(Cc4ccccc4)nn3)cnc12.
What is the InChIKey of 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is GRVOFJKTYFVSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/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/h1-3,5-8,11-12,14,34H,4,9-10,13H2,(H,27,29).
What are the key properties of 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 467.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 59333300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).