2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

C12H10N4O2S — CID 66573915

IUPAC2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N4O2S/c1-7-13-14-12(19-2)15(7)16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,1-2H3
InChIKeyUMFVSFVJXALICO-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.24
Rot. Bonds2

About 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (PubChem CID 66573915) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
PubChem CID66573915
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N4O2S/c1-7-13-14-12(19-2)15(7)16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,1-2H3
InChIKeyUMFVSFVJXALICO-UHFFFAOYSA-N
XLogP1.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (CID 66573915) is 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is CSc1nnc(C)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The InChIKey is UMFVSFVJXALICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-7-13-14-12(19-2)15(7)16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,1-2H3.
What are the key properties of 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione has a molecular weight of 274.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 66573915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).