1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

C17H22N6O — CID 112947004

IUPAC1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nncc(NCc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C17H22N6O/c1-13-3-5-15(6-4-13)11-18-16-12-19-21-17(20-16)23-9-7-22(8-10-23)14(2)24/h3-6,12H,7-11H2,1-2H3,(H,18,20,21)
InChIKeySMZAJLLFODXVLP-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.46
Rot. Bonds4

About 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 112947004) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
PubChem CID112947004
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nncc(NCc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C17H22N6O/c1-13-3-5-15(6-4-13)11-18-16-12-19-21-17(20-16)23-9-7-22(8-10-23)14(2)24/h3-6,12H,7-11H2,1-2H3,(H,18,20,21)
InChIKeySMZAJLLFODXVLP-UHFFFAOYSA-N
XLogP1.46
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948577
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112939499
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112948593
1-[4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914973
1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914975
1-[4-[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914977
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (CID 112947004) is 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nncc(NCc3ccc(C)cc3)n2)CC1.
What is the InChIKey of 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is SMZAJLLFODXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-13-3-5-15(6-4-13)11-18-16-12-19-21-17(20-16)23-9-7-22(8-10-23)14(2)24/h3-6,12H,7-11H2,1-2H3,(H,18,20,21).
What are the key properties of 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112947004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).