6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H22N6O — CID 95287786

IUPAC6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)c1
InChIInChI=1S/C18H22N6O/c1-14-11-22(12-15-4-3-5-16(10-15)25-2)8-9-23(14)18-7-6-17-20-19-13-24(17)21-18/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyMUQYUPNCHKPXPX-AWEZNQCLSA-N
MW338.42 g/mol
LogP1.84
Rot. Bonds4

About 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 95287786) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID95287786
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)c1
InChIInChI=1S/C18H22N6O/c1-14-11-22(12-15-4-3-5-16(10-15)25-2)8-9-23(14)18-7-6-17-20-19-13-24(17)21-18/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyMUQYUPNCHKPXPX-AWEZNQCLSA-N
XLogP1.84
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[2-[(3R)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetyl]imidazolidin-2-one
CID 95290928
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 55898168
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(2R)-4-[(3-methoxyphenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95292862
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 100838784
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 95287786) is 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1cccc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)c1.
What is the InChIKey of 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MUQYUPNCHKPXPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O/c1-14-11-22(12-15-4-3-5-16(10-15)25-2)8-9-23(14)18-7-6-17-20-19-13-24(17)21-18/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 338.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 95287786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).