2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone

C15H17BrN4O — CID 116567853

IUPAC2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C15H17BrN4O/c16-12-3-1-11(2-4-12)9-15(21)14-10-20(19-18-14)13-5-7-17-8-6-13/h1-4,10,13,17H,5-9H2
InChIKeyAIMDQYGIPWKVKP-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.39
Rot. Bonds4

About 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone

2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone (PubChem CID 116567853) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
PubChem CID116567853
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C15H17BrN4O/c16-12-3-1-11(2-4-12)9-15(21)14-10-20(19-18-14)13-5-7-17-8-6-13/h1-4,10,13,17H,5-9H2
InChIKeyAIMDQYGIPWKVKP-UHFFFAOYSA-N
XLogP2.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567852
N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119734871
N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119734870
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
N-[2-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119734251
2-(oxan-4-yl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567860
3-(1-methylpyrazol-4-yl)-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
CID 103023689
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
N-(4-bromo-2-fluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673430
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
N,N-diethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671423

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone (CID 116567853) is 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone is O=C(Cc1ccc(Br)cc1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The InChIKey is AIMDQYGIPWKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-12-3-1-11(2-4-12)9-15(21)14-10-20(19-18-14)13-5-7-17-8-6-13/h1-4,10,13,17H,5-9H2.
What are the key properties of 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone has a molecular weight of 349.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone is sourced from PubChem (CID 116567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).