1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone

C17H20N6O3 — CID 112946846

IUPAC1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H20N6O3/c1-12(24)22-4-6-23(7-5-22)16-10-19-21-17(20-16)18-9-13-2-3-14-15(8-13)26-11-25-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,20,21)
InChIKeyZMCSQFZMURZUNY-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.88
Rot. Bonds4

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

1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (PubChem CID 112946846) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
PubChem CID112946846
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C17H20N6O3/c1-12(24)22-4-6-23(7-5-22)16-10-19-21-17(20-16)18-9-13-2-3-14-15(8-13)26-11-25-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,20,21)
InChIKeyZMCSQFZMURZUNY-UHFFFAOYSA-N
XLogP0.88
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941832
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
1-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946865
1-[4-[3-[3-(dimethylamino)propylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112945597
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
1-[4-[3-(2-morpholin-4-ylethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112945249
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112951460
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (CID 112946846) is 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnnc(NCc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is ZMCSQFZMURZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-12(24)22-4-6-23(7-5-22)16-10-19-21-17(20-16)18-9-13-2-3-14-15(8-13)26-11-25-14/h2-3,8,10H,4-7,9,11H2,1H3,(H,18,20,21).
What are the key properties of 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).