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

C14H18N4O3 — CID 135449672

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C14H18N4O3/c1-9-13(19)16-14(18-17-9)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H2,15,16,18,19)
InChIKeyLHJXXNDIFDOUJY-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.15
Rot. Bonds6

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135449672) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135449672
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C14H18N4O3/c1-9-13(19)16-14(18-17-9)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H2,15,16,18,19)
InChIKeyLHJXXNDIFDOUJY-UHFFFAOYSA-N
XLogP1.15
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
N-(2-(3,4-Dimethoxyphenyl)ethyl)urea
CID 95288
3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
n-[2-(3,4-Dimethoxyphenyl)ethyl]propanamide
CID 234679
N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 234680
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 795486
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 786964
6-((3,4-Dimethoxyphenyl)methyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
CID 135452637
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
6-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4(1H,3H)-pyrimidinedione
CID 686786
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 786909

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one (CID 135449672) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one is COc1ccc(CCNc2nnc(C)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LHJXXNDIFDOUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9-13(19)16-14(18-17-9)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,6-7H2,1-3H3,(H2,15,16,18,19).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 290.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135449672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).