3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C20H21BrN4O2 — CID 55396726

IUPAC3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C20H21BrN4O2/c21-16-4-3-5-17(14-16)27-13-9-19(26)24-11-7-15(8-12-24)20-23-22-18-6-1-2-10-25(18)20/h1-6,10,14-15H,7-9,11-13H2
InChIKeyKYJLVAKEKNGDHY-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.67
Rot. Bonds5

About 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 55396726) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID55396726
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C20H21BrN4O2/c21-16-4-3-5-17(14-16)27-13-9-19(26)24-11-7-15(8-12-24)20-23-22-18-6-1-2-10-25(18)20/h1-6,10,14-15H,7-9,11-13H2
InChIKeyKYJLVAKEKNGDHY-UHFFFAOYSA-N
XLogP3.67
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one
CID 127254735
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
3-(2-methylpyrazol-3-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 118790726
4-thiophen-2-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 31742818
2-(3-methylphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 134813379
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
2-(1-hydroxycyclohexyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 111331645
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
2-(2-benzylphenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 17430734

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 55396726) is 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is O=C(CCOc1cccc(Br)c1)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KYJLVAKEKNGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c21-16-4-3-5-17(14-16)27-13-9-19(26)24-11-7-15(8-12-24)20-23-22-18-6-1-2-10-25(18)20/h1-6,10,14-15H,7-9,11-13H2.
What are the key properties of 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 429.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55396726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).