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

C13H15N3O3S — CID 135435896

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)[nH]c2=O)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-18-10-5-4-8(7-11(10)19-2)6-9-12(17)14-13(20-3)16-15-9/h4-5,7H,6H2,1-3H3,(H,14,16,17)
InChIKeyXCGWDOZGYYHNDM-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.49
Rot. Bonds5

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

6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135435896) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135435896
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)[nH]c2=O)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-18-10-5-4-8(7-11(10)19-2)6-9-12(17)14-13(20-3)16-15-9/h4-5,7H,6H2,1-3H3,(H,14,16,17)
InChIKeyXCGWDOZGYYHNDM-UHFFFAOYSA-N
XLogP1.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-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-[(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
3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 317789
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2087787
6-(4-methoxybenzyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135402066
6-(3,4-Dimethoxybenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652092
3-Amino-6-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-5-ol
CID 135406833
3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 136863359
6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 718456
3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561376

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135435896) is 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is XCGWDOZGYYHNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-18-10-5-4-8(7-11(10)19-2)6-9-12(17)14-13(20-3)16-15-9/h4-5,7H,6H2,1-3H3,(H,14,16,17).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 293.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135435896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).