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

C20H24N6O — CID 53202542

IUPAC1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)cc1
InChIInChI=1S/C20H24N6O/c1-14-4-6-17(7-5-14)13-19(27)25-10-8-24(9-11-25)18-12-15(2)26-16(3)22-23-20(26)21-18/h4-7,12H,8-11,13H2,1-3H3
InChIKeyYMYFSLAOUHSIGT-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.94
Rot. Bonds3

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

1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 53202542) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID53202542
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)cc1
InChIInChI=1S/C20H24N6O/c1-14-4-6-17(7-5-14)13-19(27)25-10-8-24(9-11-25)18-12-15(2)26-16(3)22-23-20(26)21-18/h4-7,12H,8-11,13H2,1-3H3
InChIKeyYMYFSLAOUHSIGT-UHFFFAOYSA-N
XLogP1.94
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113081452
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 56794216
furan-2-yl-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202757
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
2-(4-bromophenyl)-1-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202652
2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50945375
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 121035141
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
1-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386508

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 53202542) is 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)cc1.
What is the InChIKey of 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is YMYFSLAOUHSIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-4-6-17(7-5-14)13-19(27)25-10-8-24(9-11-25)18-12-15(2)26-16(3)22-23-20(26)21-18/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 53202542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).