(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol

C14H11F3N6O3 — CID 30822850

IUPAC(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H11F3N6O3/c15-14(16,17)13-20-19-12-6-5-11(21-22(12)13)18-7-10(24)8-1-3-9(4-2-8)23(25)26/h1-6,10,24H,7H2,(H,18,21)/t10-/m0/s1
InChIKeyJVCPUBDCNSLDEN-JTQLQIEISA-N
MW368.28 g/mol
LogP2.20
Rot. Bonds5

About (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol

(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol (PubChem CID 30822850) has the molecular formula C14H11F3N6O3 and a molecular weight of 368.28 g/mol. Its IUPAC name is (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
PubChem CID30822850
Molecular FormulaC14H11F3N6O3
Molecular Weight368.28 g/mol
Exact Mass368.08
IUPAC Name(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C14H11F3N6O3/c15-14(16,17)13-20-19-12-6-5-11(21-22(12)13)18-7-10(24)8-1-3-9(4-2-8)23(25)26/h1-6,10,24H,7H2,(H,18,21)/t10-/m0/s1
InChIKeyJVCPUBDCNSLDEN-JTQLQIEISA-N
XLogP2.20
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
(1R)-1-(2-fluorophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 94809269
methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
CID 97351854
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275911
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
N-ethyl-N-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]acetamide
CID 104925756
N-[(2R)-2-morpholin-4-ylpropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 32875134
2-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 106950548
(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
CID 6991040
N-[(1-methylsulfonylcyclopropyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 146127734
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol?
The IUPAC name of (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol (CID 30822850) is (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol.
What is the SMILES notation for (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol?
The canonical SMILES for (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol is O=[N+]([O-])c1ccc([C@@H](O)CNc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol?
The InChIKey is JVCPUBDCNSLDEN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H11F3N6O3/c15-14(16,17)13-20-19-12-6-5-11(21-22(12)13)18-7-10(24)8-1-3-9(4-2-8)23(25)26/h1-6,10,24H,7H2,(H,18,21)/t10-/m0/s1.
What are the key properties of (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol?
(1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol has a molecular weight of 368.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-nitrophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol is sourced from PubChem (CID 30822850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).