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

C18H19ClN6O2 — CID 53202491

IUPAC2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2nncn12
InChIInChI=1S/C18H19ClN6O2/c1-13-10-16(21-18-22-20-12-25(13)18)23-6-8-24(9-7-23)17(26)11-27-15-4-2-14(19)3-5-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyCKSIBIKKGLHUFW-UHFFFAOYSA-N
MW386.84 g/mol
LogP1.81
Rot. Bonds4

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

2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202491) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202491
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2nncn12
InChIInChI=1S/C18H19ClN6O2/c1-13-10-16(21-18-22-20-12-25(13)18)23-6-8-24(9-7-23)17(26)11-27-15-4-2-14(19)3-5-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyCKSIBIKKGLHUFW-UHFFFAOYSA-N
XLogP1.81
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202727
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 53202521
1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 53202625
2-(4-chlorophenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279224
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122332287
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
2-(2,4-dichlorophenoxy)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 60603145
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202491) is 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2nncn12.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is CKSIBIKKGLHUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-13-10-16(21-18-22-20-12-25(13)18)23-6-8-24(9-7-23)17(26)11-27-15-4-2-14(19)3-5-15/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 386.84 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).