(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride

C16H19Cl2N7O — CID 119879787

IUPAC(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C16H17N7O.2ClH/c17-13-3-1-2-12(10-13)16(24)22-8-6-21(7-9-22)15-5-4-14-19-18-11-23(14)20-15;;/h1-5,10-11H,6-9,17H2;2*1H
InChIKeyYCAHGSDYGIOQSD-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.51
Rot. Bonds2

About (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119879787) has the molecular formula C16H19Cl2N7O and a molecular weight of 396.28 g/mol. Its IUPAC name is (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119879787
Molecular FormulaC16H19Cl2N7O
Molecular Weight396.28 g/mol
Exact Mass395.10
IUPAC Name(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C16H17N7O.2ClH/c17-13-3-1-2-12(10-13)16(24)22-8-6-21(7-9-22)15-5-4-14-19-18-11-23(14)20-15;;/h1-5,10-11H,6-9,17H2;2*1H
InChIKeyYCAHGSDYGIOQSD-UHFFFAOYSA-N
XLogP1.51
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 119873679
(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 119879800
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(3-aminophenyl)-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119887331
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(2-ethyloxan-3-yl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 128995882
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(3-aminophenyl)-thiomorpholin-4-ylmethanone
CID 28786527

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119879787) is (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)N2CCN(c3ccc4nncn4n3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is YCAHGSDYGIOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.2ClH/c17-13-3-1-2-12(10-13)16(24)22-8-6-21(7-9-22)15-5-4-14-19-18-11-23(14)20-15;;/h1-5,10-11H,6-9,17H2;2*1H.
What are the key properties of (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 396.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119879787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).