2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione

C12H10N4O2S — CID 784116

IUPAC2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1
InChIInChI=1S/C12H10N4O2S/c17-10-8-3-1-2-4-9(8)11(18)16(10)5-6-19-12-13-7-14-15-12/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyNUQKEVWBHXMVQZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione

2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 784116) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID784116
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1
InChIInChI=1S/C12H10N4O2S/c17-10-8-3-1-2-4-9(8)11(18)16(10)5-6-19-12-13-7-14-15-12/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyNUQKEVWBHXMVQZ-UHFFFAOYSA-N
XLogP1.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione (CID 784116) is 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1.
What is the InChIKey of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is NUQKEVWBHXMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-10-8-3-1-2-4-9(8)11(18)16(10)5-6-19-12-13-7-14-15-12/h1-4,7H,5-6H2,(H,13,14,15).
What are the key properties of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 274.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 784116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).