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

C15H16N4O3S — CID 2576697

IUPAC2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O
InChIInChI=1S/C15H16N4O3S/c1-2-7-19-14(22)16-17-15(19)23-9-8-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6H,2,7-9H2,1H3,(H,16,22)
InChIKeyPITGZKUUTWDAJS-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.37
Rot. Bonds6

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

2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2576697) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID2576697
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O
InChIInChI=1S/C15H16N4O3S/c1-2-7-19-14(22)16-17-15(19)23-9-8-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6H,2,7-9H2,1H3,(H,16,22)
InChIKeyPITGZKUUTWDAJS-UHFFFAOYSA-N
XLogP1.37
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.37
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-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 2576697) is 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is CCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O.
What is the InChIKey of 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is PITGZKUUTWDAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-2-7-19-14(22)16-17-15(19)23-9-8-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6H,2,7-9H2,1H3,(H,16,22).
What are the key properties of 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 332.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2576697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).