[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone

C21H24ClN5O2 — CID 46979339

IUPAC[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)nn2cnnc12
InChIInChI=1S/C21H24ClN5O2/c1-14(2)18-11-19(25-27-13-23-24-20(18)27)21(28)26-9-7-15(8-10-26)12-29-17-5-3-16(22)4-6-17/h3-6,11,13-15H,7-10,12H2,1-2H3
InChIKeyITGCGDNFYPOVEJ-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.83
Rot. Bonds5

About [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone

[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone (PubChem CID 46979339) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
PubChem CID46979339
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)nn2cnnc12
InChIInChI=1S/C21H24ClN5O2/c1-14(2)18-11-19(25-27-13-23-24-20(18)27)21(28)26-9-7-15(8-10-26)12-29-17-5-3-16(22)4-6-17/h3-6,11,13-15H,7-10,12H2,1-2H3
InChIKeyITGCGDNFYPOVEJ-UHFFFAOYSA-N
XLogP3.83
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 46978998
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
2-(4-chlorophenyl)-1-[4-[(4-hydroxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 71060557
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
4-[(4-chlorophenoxy)methyl]-1-(cyclopropylmethyl)piperidine
CID 10381019
6-[(1-benzylpiperidin-4-yl)methoxy]-7-(4-chlorophenyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 143380238
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120501507
[4-(4-chlorophenoxy)piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 67168780
[4-(4-chlorophenoxy)piperidin-1-yl]-(5-propan-2-yl-2-pyridinyl)methanone
CID 166338794
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
CID 120593194

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone (CID 46979339) is [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone is CC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)nn2cnnc12.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
The InChIKey is ITGCGDNFYPOVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-14(2)18-11-19(25-27-13-23-24-20(18)27)21(28)26-9-7-15(8-10-26)12-29-17-5-3-16(22)4-6-17/h3-6,11,13-15H,7-10,12H2,1-2H3.
What are the key properties of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone?
[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone has a molecular weight of 413.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone is sourced from PubChem (CID 46979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).