3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C13H16N4O4 — CID 135406833

IUPAC3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Cc2nnc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(18)15-13(14)17-16-8/h5-6H,4H2,1-3H3,(H3,14,15,17,18)
InChIKeyXHMXYVPLPZCNGI-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.36
Rot. Bonds5

About 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135406833) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135406833
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Cc2nnc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(18)15-13(14)17-16-8/h5-6H,4H2,1-3H3,(H3,14,15,17,18)
InChIKeyXHMXYVPLPZCNGI-UHFFFAOYSA-N
XLogP0.36
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
6-((3,4-Dimethoxyphenyl)methyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
CID 135452637
1H-Pyrimido(4,5-c)-1,2-diazepine-3-carboxylic acid, 6,7-dihydro-8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-, methyl ester
CID 135770247
2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-4-one
CID 597783
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
6-(3,4-dimethoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135435896
2,4-diamino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136054599
6-Hydroxytrimethoprim
CID 135956782
6-(3,4-Dimethoxybenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652092
6-Imino-2-thioxo-5-{[3,4,5-tris(methyloxy)phenyl]methyl}-2,5-dihydro-4(3h)-pyrimidinone
CID 13478495

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135406833) is 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1cc(Cc2nnc(N)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XHMXYVPLPZCNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(18)15-13(14)17-16-8/h5-6H,4H2,1-3H3,(H3,14,15,17,18).
What are the key properties of 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 292.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135406833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).