6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H21N7 — CID 100838784

IUPAC6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@H](c1cccnc1)N1CCN(c2ccc3nncn3n2)[C@@H](C)C1
InChIInChI=1S/C17H21N7/c1-13-11-22(14(2)15-4-3-7-18-10-15)8-9-23(13)17-6-5-16-20-19-12-24(16)21-17/h3-7,10,12-14H,8-9,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyHADZOJCTEIWSBK-UONOGXRCSA-N
MW323.40 g/mol
LogP1.79
Rot. Bonds3

About 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 100838784) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID100838784
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@H](c1cccnc1)N1CCN(c2ccc3nncn3n2)[C@@H](C)C1
InChIInChI=1S/C17H21N7/c1-13-11-22(14(2)15-4-3-7-18-10-15)8-9-23(13)17-6-5-16-20-19-12-24(16)21-17/h3-7,10,12-14H,8-9,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyHADZOJCTEIWSBK-UONOGXRCSA-N
XLogP1.79
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2R)-2-methyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95287643
4-methyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-amine
CID 103575296
6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95287581
6-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95287837
5-methyl-1-(1-pyridin-3-ylethyl)piperidin-3-amine
CID 79986189
(2R)-2-methyl-1-[(1-methylimidazol-2-yl)methyl]-4-[(1R)-1-pyridin-3-ylethyl]piperazine
CID 98757746
6-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126892258
2-(1-pyridin-3-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79673428
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
N-ethyl-N-[[(2R)-4-[(1R)-1-pyridin-3-ylethyl]morpholin-2-yl]methyl]pyridazin-3-amine
CID 98787330
6-[4-[1-[4-(difluoromethoxy)phenyl]ethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 86894830
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 100838784) is 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is C[C@H](c1cccnc1)N1CCN(c2ccc3nncn3n2)[C@@H](C)C1.
What is the InChIKey of 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HADZOJCTEIWSBK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N7/c1-13-11-22(14(2)15-4-3-7-18-10-15)8-9-23(13)17-6-5-16-20-19-12-24(16)21-17/h3-7,10,12-14H,8-9,11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 323.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methyl-4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 100838784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).