2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione

C17H18N4O2S — CID 7877353

IUPAC2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2S/c22-15-12-6-3-4-7-13(12)16(23)21(15)10-11-24-17-19-18-14-8-2-1-5-9-20(14)17/h3-4,6-7H,1-2,5,8-11H2
InChIKeyGJVGVYBKQQADGO-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.39
Rot. Bonds4

About 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione

2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 7877353) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID7877353
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc2n1CCCCC2
InChIInChI=1S/C17H18N4O2S/c22-15-12-6-3-4-7-13(12)16(23)21(15)10-11-24-17-19-18-14-8-2-1-5-9-20(14)17/h3-4,6-7H,1-2,5,8-11H2
InChIKeyGJVGVYBKQQADGO-UHFFFAOYSA-N
XLogP2.39
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione (CID 7877353) is 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc2n1CCCCC2.
What is the InChIKey of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is GJVGVYBKQQADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-15-12-6-3-4-7-13(12)16(23)21(15)10-11-24-17-19-18-14-8-2-1-5-9-20(14)17/h3-4,6-7H,1-2,5,8-11H2.
What are the key properties of 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 342.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).