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

C20H23N4O3+ — CID 1420402

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one
SMILESCOc1ccc(CCNc2[nH+]nc(-c3ccccc3)c(=O)n2C)cc1OC
InChIInChI=1S/C20H22N4O3/c1-24-19(25)18(15-7-5-4-6-8-15)22-23-20(24)21-12-11-14-9-10-16(26-2)17(13-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyDSTTVZIPHWQTPX-UHFFFAOYSA-O
MW367.43 g/mol
LogP1.93
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one (PubChem CID 1420402) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one
PubChem CID1420402
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one
SMILESCOc1ccc(CCNc2[nH+]nc(-c3ccccc3)c(=O)n2C)cc1OC
InChIInChI=1S/C20H22N4O3/c1-24-19(25)18(15-7-5-4-6-8-15)22-23-20(24)21-12-11-14-9-10-16(26-2)17(13-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyDSTTVZIPHWQTPX-UHFFFAOYSA-O
XLogP1.93
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625
4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 68682913
5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16802545
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
2-N-cyclopropyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112933130
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methoxyphenyl)pyrazin-2-one
CID 20941622
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one
CID 163344791
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-hydroxy-1H-pyrimidin-6-one
CID 2727844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499345
N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958089
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one (CID 1420402) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one is COc1ccc(CCNc2[nH+]nc(-c3ccccc3)c(=O)n2C)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one?
The InChIKey is DSTTVZIPHWQTPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-24-19(25)18(15-7-5-4-6-8-15)22-23-20(24)21-12-11-14-9-10-16(26-2)17(13-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one has a molecular weight of 367.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one is sourced from PubChem (CID 1420402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).