2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione

C12H10N4O2S — CID 723564

IUPAC2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(=S)[nH][nH]1
InChIInChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)
InChIKeyYHYSWWVEIHWRHQ-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.31
Rot. Bonds3

About 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione

2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 723564) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID723564
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(=S)[nH][nH]1
InChIInChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)
InChIKeyYHYSWWVEIHWRHQ-UHFFFAOYSA-N
XLogP1.31
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (CID 723564) is 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc(=S)[nH][nH]1.
What is the InChIKey of 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is YHYSWWVEIHWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19).
What are the key properties of 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 274.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 723564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).