2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

C19H21BrN6O — CID 53202652

IUPAC2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nncn12
InChIInChI=1S/C19H21BrN6O/c1-2-16-12-17(22-19-23-21-13-26(16)19)24-7-9-25(10-8-24)18(27)11-14-3-5-15(20)6-4-14/h3-6,12-13H,2,7-11H2,1H3
InChIKeyKSAYRJTXAKIYHC-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.34
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202652) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202652
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC Name2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nncn12
InChIInChI=1S/C19H21BrN6O/c1-2-16-12-17(22-19-23-21-13-26(16)19)24-7-9-25(10-8-24)18(27)11-14-3-5-15(20)6-4-14/h3-6,12-13H,2,7-11H2,1H3
InChIKeyKSAYRJTXAKIYHC-UHFFFAOYSA-N
XLogP2.34
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53202640
2-(3-chloro-4-methoxyphenyl)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202513
(4-methylphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202857
2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202722
1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 53202542
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
(4-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202519
2-(4-bromophenyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106871
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202652) is 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is CCc1cc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nncn12.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is KSAYRJTXAKIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-2-16-12-17(22-19-23-21-13-26(16)19)24-7-9-25(10-8-24)18(27)11-14-3-5-15(20)6-4-14/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 429.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).