2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C19H18N6O — CID 162386724

IUPAC2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESC#Cc1cccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C19H18N6O/c1-2-15-4-3-5-16(12-15)13-19(26)24-10-8-23(9-11-24)18-7-6-17-21-20-14-25(17)22-18/h1,3-7,12,14H,8-11,13H2
InChIKeyLBKVEXHPZOFVLT-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.00
Rot. Bonds3

About 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 162386724) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID162386724
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESC#Cc1cccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)c1
InChIInChI=1S/C19H18N6O/c1-2-15-4-3-5-16(12-15)13-19(26)24-10-8-23(9-11-24)18-7-6-17-21-20-14-25(17)22-18/h1,3-7,12,14H,8-11,13H2
InChIKeyLBKVEXHPZOFVLT-UHFFFAOYSA-N
XLogP1.00
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone 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

1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386646
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386637
N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322
N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
CID 162386553
2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 136526716
6-[4-[3-(4-benzylphenyl)prop-1-en-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166884300
(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879787
2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
CID 172906315
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452
1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 77089008

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 162386724) is 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is C#Cc1cccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is LBKVEXHPZOFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-2-15-4-3-5-16(12-15)13-19(26)24-10-8-23(9-11-24)18-7-6-17-21-20-14-25(17)22-18/h1,3-7,12,14H,8-11,13H2.
What are the key properties of 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 346.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162386724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).