(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C13H10N4O4S — CID 650854

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESO=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N4O4S/c18-10(5-22-13-14-6-15-16-13)21-7-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,6H,5,7H2,(H,14,15,16)
InChIKeyPHRLOGFQXISOBS-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.69
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 650854) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID650854
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESO=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N4O4S/c18-10(5-22-13-14-6-15-16-13)21-7-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,6H,5,7H2,(H,14,15,16)
InChIKeyPHRLOGFQXISOBS-UHFFFAOYSA-N
XLogP0.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 650854) is (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is O=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is PHRLOGFQXISOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-10(5-22-13-14-6-15-16-13)21-7-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,6H,5,7H2,(H,14,15,16).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 318.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 650854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).