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

C22H18F3N7O — CID 68665329

IUPAC3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(-c4ccccc4)nn3)cnc12
InChIInChI=1S/C22H18F3N7O/c23-22(24,25)14-7-8-18-16(11-14)28-20(26-9-4-10-33)21-27-12-19(32(18)21)17-13-31(30-29-17)15-5-2-1-3-6-15/h1-3,5-8,11-13,33H,4,9-10H2,(H,26,28)
InChIKeyZVNGAWOOYIDDSP-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.94
Rot. Bonds6

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

3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 68665329) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID68665329
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(-c4ccccc4)nn3)cnc12
InChIInChI=1S/C22H18F3N7O/c23-22(24,25)14-7-8-18-16(11-14)28-20(26-9-4-10-33)21-27-12-19(32(18)21)17-13-31(30-29-17)15-5-2-1-3-6-15/h1-3,5-8,11-13,33H,4,9-10H2,(H,26,28)
InChIKeyZVNGAWOOYIDDSP-UHFFFAOYSA-N
XLogP3.94
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.94
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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Related Compounds

2-({12-Methyl-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl}amino)ethan-1-ol
CID 9922100
(2~{s})-1-(3,4-Dihydro-1~{h}-Isoquinolin-2-Yl)-3-[[4-(3-Methylbenzimidazol-5-Yl)pyridin-2-Yl]amino]propan-2-Ol
CID 90335209
3-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}propan-1-ol
CID 24746381
8-methyl-N-(2-phenylethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 15989757
N-(4-fluorobenzyl)-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 15989759
N-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
CID 59587678
CID 71456481
CID 71456481
1-(3,4-Dihydroisoquinolin-2(1H)-yl)-3-((4-(1-methyl-1H-benzo[d]imidazol-6-yl)pyridin-2-yl)amino)propan-2-ol
CID 86729258
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-2-ol
CID 124114314
1-[3-[7-[1-(2-Hydroxyethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321069
1-[3-[7-(1,5-Dimethyltriazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321168
1-[3-[7-[5-(2-Hydroxyethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169805

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 68665329) is 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn(-c4ccccc4)nn3)cnc12.
What is the InChIKey of 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is ZVNGAWOOYIDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c23-22(24,25)14-7-8-18-16(11-14)28-20(26-9-4-10-33)21-27-12-19(32(18)21)17-13-31(30-29-17)15-5-2-1-3-6-15/h1-3,5-8,11-13,33H,4,9-10H2,(H,26,28).
What are the key properties of 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 453.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-phenyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 68665329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).