4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol

C13H11BrN6O — CID 5294949

IUPAC4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
SMILESCc1nnc2ccc(NN=Cc3cc(Br)ccc3O)nn12
InChIInChI=1S/C13H11BrN6O/c1-8-16-18-13-5-4-12(19-20(8)13)17-15-7-9-6-10(14)2-3-11(9)21/h2-7,21H,1H3,(H,17,19)
InChIKeyBEZSWBSRCJGLGA-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.35
Rot. Bonds3

About 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol

4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol (PubChem CID 5294949) has the molecular formula C13H11BrN6O and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
PubChem CID5294949
Molecular FormulaC13H11BrN6O
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
SMILESCc1nnc2ccc(NN=Cc3cc(Br)ccc3O)nn12
InChIInChI=1S/C13H11BrN6O/c1-8-16-18-13-5-4-12(19-20(8)13)17-15-7-9-6-10(14)2-3-11(9)21/h2-7,21H,1H3,(H,17,19)
InChIKeyBEZSWBSRCJGLGA-UHFFFAOYSA-N
XLogP2.35
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-benzylideneamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 170856257
4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135857143
4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135844835
4-bromo-2-[(Z)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]phenol
CID 135504385
4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136919857
4-[(E)-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135490772
4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135536456
4-bromo-2-[(Z)-[[4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 136816742
4-bromo-2-[(E)-[[4-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135509570
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
4-bromo-2-[(Z)-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136831560
2-methoxy-4-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 4919149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol (CID 5294949) is 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol is Cc1nnc2ccc(NN=Cc3cc(Br)ccc3O)nn12.
What is the InChIKey of 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol?
The InChIKey is BEZSWBSRCJGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O/c1-8-16-18-13-5-4-12(19-20(8)13)17-15-7-9-6-10(14)2-3-11(9)21/h2-7,21H,1H3,(H,17,19).
What are the key properties of 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol has a molecular weight of 347.18 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 5294949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).