4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one

C17H22N6O2 — CID 47014069

IUPAC4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H22N6O2/c1-13(14-3-5-15(6-4-14)23-12-18-11-20-23)21(2)10-17(25)22-8-7-19-16(24)9-22/h3-6,11-13H,7-10H2,1-2H3,(H,19,24)
InChIKeyOKUGHLLKVSZQJS-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.22
Rot. Bonds5

About 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one

4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one (PubChem CID 47014069) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
PubChem CID47014069
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H22N6O2/c1-13(14-3-5-15(6-4-14)23-12-18-11-20-23)21(2)10-17(25)22-8-7-19-16(24)9-22/h3-6,11-13H,7-10H2,1-2H3,(H,19,24)
InChIKeyOKUGHLLKVSZQJS-UHFFFAOYSA-N
XLogP0.22
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
1-[(2R)-2-methylmorpholin-4-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 33092839
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 46823144
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
N-[2,6-di(propan-2-yl)phenyl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 46823193
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 78818390
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 124810847
N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 51725617
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124
N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 27651283

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one (CID 47014069) is 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one is CC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one?
The InChIKey is OKUGHLLKVSZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-13(14-3-5-15(6-4-14)23-12-18-11-20-23)21(2)10-17(25)22-8-7-19-16(24)9-22/h3-6,11-13H,7-10H2,1-2H3,(H,19,24).
What are the key properties of 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one?
4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one has a molecular weight of 342.40 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetyl]piperazin-2-one is sourced from PubChem (CID 47014069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).