4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol

C20H17BrN6O2 — CID 135857143

IUPAC4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N\Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)ccc1O
InChIInChI=1S/C20H17BrN6O2/c1-2-29-17-11-13(3-8-16(17)28)12-22-23-18-9-10-19-24-25-20(27(19)26-18)14-4-6-15(21)7-5-14/h3-12,28H,2H2,1H3,(H,23,26)/b22-12-
InChIKeyLLFKVBUEAVGECH-UUYOSTAYSA-N
MW453.30 g/mol
LogP4.10
Rot. Bonds6

About 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol

4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 135857143) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID135857143
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC Name4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N\Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)ccc1O
InChIInChI=1S/C20H17BrN6O2/c1-2-29-17-11-13(3-8-16(17)28)12-22-23-18-9-10-19-24-25-20(27(19)26-18)14-4-6-15(21)7-5-14/h3-12,28H,2H2,1H3,(H,23,26)/b22-12-
InChIKeyLLFKVBUEAVGECH-UUYOSTAYSA-N
XLogP4.10
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-4-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 4919149
4-[(E)-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135473241
2-ethoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3384370
4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 5294949
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3680851
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136808303
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
CID 135829845
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
2-ethoxy-4-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 4012909
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184999

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol (CID 135857143) is 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(/C=N\Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)ccc1O.
What is the InChIKey of 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The InChIKey is LLFKVBUEAVGECH-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c1-2-29-17-11-13(3-8-16(17)28)12-22-23-18-9-10-19-24-25-20(27(19)26-18)14-4-6-15(21)7-5-14/h3-12,28H,2H2,1H3,(H,23,26)/b22-12-.
What are the key properties of 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 453.30 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 135857143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).