4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol

C13H9F3N6O2 — CID 135842283

IUPAC4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c(O)c1
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-6,23-24H,(H,18,21)/b17-6+
InChIKeyWBSLAZPNMOYGMZ-UBKPWBPPSA-N
MW338.25 g/mol
LogP2.00
Rot. Bonds3

About 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135842283) has the molecular formula C13H9F3N6O2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135842283
Molecular FormulaC13H9F3N6O2
Molecular Weight338.25 g/mol
Exact Mass338.07
IUPAC Name4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c(O)c1
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-6,23-24H,(H,18,21)/b17-6+
InChIKeyWBSLAZPNMOYGMZ-UBKPWBPPSA-N
XLogP2.00
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydroxybenzaldehyde [5-(trifluoromethyl)pyridin-2-yl]hydrazone
CID 135457735
4-[[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
CID 45267801
4-[(E)-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135517105
4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]hydrazinylidene]methyl]phenol
CID 178315941
4-[[[5-(Trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,3-diol
CID 2873307
2-nitro-6-[(E)-{2-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene}methyl]phenol
CID 135479859
6-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazinyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 9599611
4-[[6-[(3-Fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339235
4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 59578371
4-(4-Hydroxyphenyl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 66788703
ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 90799704
4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135495734

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135842283) is 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c(O)c1.
What is the InChIKey of 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is WBSLAZPNMOYGMZ-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-6,23-24H,(H,18,21)/b17-6+.
What are the key properties of 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 338.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135842283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).