3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H13N3O4S — CID 107786298

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOc1cccc(C(=O)CSc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C13H13N3O4S/c1-16-13(14-11(18)12(19)15-16)21-7-10(17)8-4-3-5-9(6-8)20-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyMYIMCBQYVVIILD-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.45
Rot. Bonds5

About 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786298) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786298
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOc1cccc(C(=O)CSc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C13H13N3O4S/c1-16-13(14-11(18)12(19)15-16)21-7-10(17)8-4-3-5-9(6-8)20-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyMYIMCBQYVVIILD-UHFFFAOYSA-N
XLogP0.45
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786331
1-(3-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520257
1-(3-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889923
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 43425714
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786304
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2,3-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45076668

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786298) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is COc1cccc(C(=O)CSc2nc(=O)c(=O)[nH]n2C)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is MYIMCBQYVVIILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-16-13(14-11(18)12(19)15-16)21-7-10(17)8-4-3-5-9(6-8)20-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 307.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).