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

C16H14F3N7O — CID 25120881

IUPAC3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn[nH]n3)cnc12
InChIInChI=1S/C16H14F3N7O/c17-16(18,19)9-2-3-12-10(6-9)23-14(20-4-1-5-27)15-21-8-13(26(12)15)11-7-22-25-24-11/h2-3,6-8,27H,1,4-5H2,(H,20,23)(H,22,24,25)
InChIKeyJGWQKVUQSIMOMC-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.48
Rot. Bonds5

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

3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120881) has the molecular formula C16H14F3N7O and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120881
Molecular FormulaC16H14F3N7O
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn[nH]n3)cnc12
InChIInChI=1S/C16H14F3N7O/c17-16(18,19)9-2-3-12-10(6-9)23-14(20-4-1-5-27)15-21-8-13(26(12)15)11-7-22-25-24-11/h2-3,6-8,27H,1,4-5H2,(H,20,23)(H,22,24,25)
InChIKeyJGWQKVUQSIMOMC-UHFFFAOYSA-N
XLogP2.48
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
N-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
CID 59587678
N-phenyl-6-(1H-1,2,4-triazol-5-yl)pyrrolo[1,2-a]quinoxalin-4-amine
CID 59587708
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
(NE)-N-[[1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
CID 127027552
1-[3-[7-[1-(2-Aminoethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320913
1-[3-[7-[1-(1-Hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163020
1-[3-[7-[1-[1-(2-Hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68170019
1-[3-[7-[2-[1-(2-Hydroxyethyl)imidazol-2-yl]ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766786
(2R)-2-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]propan-1-ol
CID 168220489
N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine,trifluoroacetatesalt
CID 132285172

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120881) is 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cn[nH]n3)cnc12.
What is the InChIKey of 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is JGWQKVUQSIMOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O/c17-16(18,19)9-2-3-12-10(6-9)23-14(20-4-1-5-27)15-21-8-13(26(12)15)11-7-22-25-24-11/h2-3,6-8,27H,1,4-5H2,(H,20,23)(H,22,24,25).
What are the key properties of 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 377.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2H-triazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).