3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H12BrN7 — CID 6164575

IUPAC3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESBrc1ccc(-c2nnc3ccc(N/N=C\c4cccnc4)nn23)cc1
InChIInChI=1S/C17H12BrN7/c18-14-5-3-13(4-6-14)17-23-22-16-8-7-15(24-25(16)17)21-20-11-12-2-1-9-19-10-12/h1-11H,(H,21,24)/b20-11-
InChIKeyPREQWVFYIQTKRU-JAIQZWGSSA-N
MW394.24 g/mol
LogP3.39
Rot. Bonds4

About 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 6164575) has the molecular formula C17H12BrN7 and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID6164575
Molecular FormulaC17H12BrN7
Molecular Weight394.24 g/mol
Exact Mass393.03
IUPAC Name3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESBrc1ccc(-c2nnc3ccc(N/N=C\c4cccnc4)nn23)cc1
InChIInChI=1S/C17H12BrN7/c18-14-5-3-13(4-6-14)17-23-22-16-8-7-15(24-25(16)17)21-20-11-12-2-1-9-19-10-12/h1-11H,(H,21,24)/b20-11-
InChIKeyPREQWVFYIQTKRU-JAIQZWGSSA-N
XLogP3.39
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[3-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135857143
N-[(E)-benzylideneamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 170856257
3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 1336331
N-[(E)-pyridin-3-ylmethylideneamino]pyridazin-3-amine
CID 167776981
2-methoxy-4-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 4919149
4-[(E)-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135490772
4-methyl-N-(pyridin-3-ylmethylideneamino)aniline
CID 5175441
3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 2282479
4-bromo-2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazinylidene]methyl]phenol
CID 5294949
N-(2-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155813048
N-[(Z)-pyridin-3-ylmethylideneamino]aniline
CID 5375484
N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-pyridin-3-ylmethanimine
CID 786981

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 6164575) is 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Brc1ccc(-c2nnc3ccc(N/N=C\c4cccnc4)nn23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PREQWVFYIQTKRU-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H12BrN7/c18-14-5-3-13(4-6-14)17-23-22-16-8-7-15(24-25(16)17)21-20-11-12-2-1-9-19-10-12/h1-11H,(H,21,24)/b20-11-.
What are the key properties of 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 394.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(Z)-pyridin-3-ylmethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 6164575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).