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

C18H20N4O3S — CID 136780214

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(Cc3cccs3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H20N4O3S/c1-24-15-6-5-12(10-16(15)25-2)7-8-19-18-20-17(23)14(21-22-18)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyJECLFOIXNMVTJL-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.49
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136780214) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136780214
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(Cc3cccs3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H20N4O3S/c1-24-15-6-5-12(10-16(15)25-2)7-8-19-18-20-17(23)14(21-22-18)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyJECLFOIXNMVTJL-UHFFFAOYSA-N
XLogP2.49
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778675
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625
3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
3-(3-morpholin-4-ylpropylamino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779677
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612119
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 135868573
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-hydroxy-1H-pyrimidin-6-one
CID 2727844
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779043
3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778645

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136780214) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is COc1ccc(CCNc2nnc(Cc3cccs3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is JECLFOIXNMVTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-24-15-6-5-12(10-16(15)25-2)7-8-19-18-20-17(23)14(21-22-18)11-13-4-3-9-26-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 372.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).