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

C20H22N4O3 — CID 135658981

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-13-4-7-15(8-5-13)18-19(25)22-20(24-23-18)21-11-10-14-6-9-16(26-2)17(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,25)
InChIKeyOOVOUMKDVTVSGS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.81
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135658981) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
PubChem CID135658981
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-13-4-7-15(8-5-13)18-19(25)22-20(24-23-18)21-11-10-14-6-9-16(26-2)17(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,25)
InChIKeyOOVOUMKDVTVSGS-UHFFFAOYSA-N
XLogP2.81
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 894935
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
2-(3,4-Dimethoxyphenyl)-N-[n-(4-Methylbenzyl)carbamimidoyl]acetamide
CID 76871907
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[3-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]propanamide
CID 16034289
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-6-methyl-4H-[1,2,4]triazin-5-one
CID 135449672
6-(3,4-Dimethoxybenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652092
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 90285562
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-pentan-3-yl-3-phenylpropanamide
CID 90285765

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one (CID 135658981) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(CCNc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is OOVOUMKDVTVSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-4-7-15(8-5-13)18-19(25)22-20(24-23-18)21-11-10-14-6-9-16(26-2)17(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,25).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(4-methylphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 366.42 g/mol, XLogP of 2.81, 7 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-(4-methylphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135658981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).