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

C19H19N3O3S — CID 14042883

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C19H19N3O3S/c1-24-16-10-9-13(12-17(16)25-2)11-15-18(23)22(19(26-3)21-20-15)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyCGLWYTYLIFXSFR-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.96
Rot. Bonds6

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

6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one (PubChem CID 14042883) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one
PubChem CID14042883
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C19H19N3O3S/c1-24-16-10-9-13(12-17(16)25-2)11-15-18(23)22(19(26-3)21-20-15)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyCGLWYTYLIFXSFR-UHFFFAOYSA-N
XLogP2.96
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
6-[(3,4-dimethoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680570
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532474
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one (CID 14042883) is 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SC)n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one?
The InChIKey is CGLWYTYLIFXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-24-16-10-9-13(12-17(16)25-2)11-15-18(23)22(19(26-3)21-20-15)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one has a molecular weight of 369.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one is sourced from PubChem (CID 14042883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).