3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid

C13H13N3O3S — CID 136923244

IUPAC3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N3O3S/c1-8-2-4-9(5-3-8)11-12(19)14-13(16-15-11)20-7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyUJVVKMMMKCWLSQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.71
Rot. Bonds5

About 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid

3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (PubChem CID 136923244) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
PubChem CID136923244
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N3O3S/c1-8-2-4-9(5-3-8)11-12(19)14-13(16-15-11)20-7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyUJVVKMMMKCWLSQ-UHFFFAOYSA-N
XLogP1.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687724
N-cyclopropyl-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889595
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
N,N-diethyl-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996837
2-[[6-(4-hydroxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135777311
4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid
CID 136923064
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (CID 136923244) is 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nnc(SCCC(=O)O)[nH]c2=O)cc1.
What is the InChIKey of 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The InChIKey is UJVVKMMMKCWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-2-4-9(5-3-8)11-12(19)14-13(16-15-11)20-7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 136923244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).