2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione

C19H16N4O3S — CID 8892298

IUPAC2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H16N4O3S/c24-16-14-8-4-5-9-15(14)17(25)22(16)10-11-27-19-21-20-18(26)23(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,26)
InChIKeyUIMDFEJXDXKXMO-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 8892298) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID8892298
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H16N4O3S/c24-16-14-8-4-5-9-15(14)17(25)22(16)10-11-27-19-21-20-18(26)23(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,26)
InChIKeyUIMDFEJXDXKXMO-UHFFFAOYSA-N
XLogP2.01
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
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-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 8892298) is 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1n[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is UIMDFEJXDXKXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-16-14-8-4-5-9-15(14)17(25)22(16)10-11-27-19-21-20-18(26)23(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,26).
What are the key properties of 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 380.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8892298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).