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

C21H26N6O — CID 53202722

IUPAC2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1ccccc1CC(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1
InChIInChI=1S/C21H26N6O/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-8-10-26(11-9-25)20(28)12-17-7-5-4-6-16(17)3/h4-7,13-15H,8-12H2,1-3H3
InChIKeyQWKJIVRAKPTQDF-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.45
Rot. Bonds4

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

2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202722) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202722
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1ccccc1CC(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1
InChIInChI=1S/C21H26N6O/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-8-10-26(11-9-25)20(28)12-17-7-5-4-6-16(17)3/h4-7,13-15H,8-12H2,1-3H3
InChIKeyQWKJIVRAKPTQDF-UHFFFAOYSA-N
XLogP2.45
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is Cc1ccccc1CC(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1.
What is the InChIKey of 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is QWKJIVRAKPTQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-8-10-26(11-9-25)20(28)12-17-7-5-4-6-16(17)3/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 378.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).