3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one

C22H25N5O — CID 166308635

IUPAC3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one
SMILESCc1nnc2ccc(C3CCN(Cc4ccc(C5CC(=O)C5)cc4)CC3)nn12
InChIInChI=1S/C22H25N5O/c1-15-23-24-22-7-6-21(25-27(15)22)18-8-10-26(11-9-18)14-16-2-4-17(5-3-16)19-12-20(28)13-19/h2-7,18-19H,8-14H2,1H3
InChIKeyXEGNBDLIPYXVGL-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.26
Rot. Bonds4

About 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one

3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one (PubChem CID 166308635) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one
PubChem CID166308635
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one
SMILESCc1nnc2ccc(C3CCN(Cc4ccc(C5CC(=O)C5)cc4)CC3)nn12
InChIInChI=1S/C22H25N5O/c1-15-23-24-22-7-6-21(25-27(15)22)18-8-10-26(11-9-18)14-16-2-4-17(5-3-16)19-12-20(28)13-19/h2-7,18-19H,8-14H2,1H3
InChIKeyXEGNBDLIPYXVGL-UHFFFAOYSA-N
XLogP3.26
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-[[3-(difluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 166308636
6-cyclopropyl-3-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911035
5-[[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-3-methylpyrimidin-4-one
CID 126911027
N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133453499
6-cyclopropyl-3-[1-[(1-methylimidazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911067
[3-(difluoromethyl)-3-methoxycyclobutyl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methanone
CID 166372445
1-(6-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-methylmethanamine
CID 116822454
3-[[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2,5-oxadiazole
CID 126911048
1-(6-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N-methylmethanamine
CID 116822448
6-cyclopropyl-3-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911074
1-[(4-methylphenyl)methyl]piperidin-4-amine;hydrochloride
CID 17221614
1-methyl-6-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-amine
CID 82384289

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one?
The IUPAC name of 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one (CID 166308635) is 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one.
What is the SMILES notation for 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one?
The canonical SMILES for 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one is Cc1nnc2ccc(C3CCN(Cc4ccc(C5CC(=O)C5)cc4)CC3)nn12.
What is the InChIKey of 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one?
The InChIKey is XEGNBDLIPYXVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-23-24-22-7-6-21(25-27(15)22)18-8-10-26(11-9-18)14-16-2-4-17(5-3-16)19-12-20(28)13-19/h2-7,18-19H,8-14H2,1H3.
What are the key properties of 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one?
3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one has a molecular weight of 375.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-1-yl]methyl]phenyl]cyclobutan-1-one is sourced from PubChem (CID 166308635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).