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

C14H15N3O3S — CID 82048374

IUPAC3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(-n2c(=S)[nH]nc(CCC(=O)O)c2=O)c1C
InChIInChI=1S/C14H15N3O3S/c1-8-4-3-5-11(9(8)2)17-13(20)10(6-7-12(18)19)15-16-14(17)21/h3-5H,6-7H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyBJSNKYRAUNCYPX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.92
Rot. Bonds4

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

3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 82048374) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID82048374
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(-n2c(=S)[nH]nc(CCC(=O)O)c2=O)c1C
InChIInChI=1S/C14H15N3O3S/c1-8-4-3-5-11(9(8)2)17-13(20)10(6-7-12(18)19)15-16-14(17)21/h3-5H,6-7H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyBJSNKYRAUNCYPX-UHFFFAOYSA-N
XLogP1.92
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (CID 82048374) is 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is Cc1cccc(-n2c(=S)[nH]nc(CCC(=O)O)c2=O)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is BJSNKYRAUNCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-4-3-5-11(9(8)2)17-13(20)10(6-7-12(18)19)15-16-14(17)21/h3-5H,6-7H2,1-2H3,(H,16,21)(H,18,19).
What are the key properties of 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 82048374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).