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

C14H14N6O2 — CID 135411495

IUPAC2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2ccc3nnc(C)n3n2)c1O
InChIInChI=1S/C14H14N6O2/c1-8-11(21)4-3-10(14(8)22)7-15-17-12-5-6-13-18-16-9(2)20(13)19-12/h3-7,21-22H,1-2H3,(H,17,19)/b15-7+
InChIKeyWYUDLXZDAFDPPB-VIZOYTHASA-N
MW298.31 g/mol
LogP1.60
Rot. Bonds3

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

2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135411495) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135411495
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2ccc3nnc(C)n3n2)c1O
InChIInChI=1S/C14H14N6O2/c1-8-11(21)4-3-10(14(8)22)7-15-17-12-5-6-13-18-16-9(2)20(13)19-12/h3-7,21-22H,1-2H3,(H,17,19)/b15-7+
InChIKeyWYUDLXZDAFDPPB-VIZOYTHASA-N
XLogP1.60
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.60
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

4-((1E)-2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2-azavinyl)-2-me thylbenzene-1,3-diol
CID 135443092
4-[[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
CID 45267801
4-{[2-(2-Hydroxy-phenyl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-benzene-1,3-diol
CID 135443067
4-[(E)-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135517105
5-[5-Amino-7-(dimethylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol
CID 162644261
6-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazinyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 9599611
4-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135842283
4-[[[2-(2-Hydroxyphenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-2-methylbenzene-1,3-diol
CID 3091223
4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135495734
4-Methyl-6-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,3-diol
CID 136981523
2-Methyl-4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,3-diol
CID 154402484
3-(2-Hydroxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 170458444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135411495) is 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol is Cc1c(O)ccc(/C=N/Nc2ccc3nnc(C)n3n2)c1O.
What is the InChIKey of 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is WYUDLXZDAFDPPB-VIZOYTHASA-N. The full InChI is InChI=1S/C14H14N6O2/c1-8-11(21)4-3-10(14(8)22)7-15-17-12-5-6-13-18-16-9(2)20(13)19-12/h3-7,21-22H,1-2H3,(H,17,19)/b15-7+.
What are the key properties of 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol?
2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 298.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135411495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).