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

C13H12N4O2S — CID 17455138

IUPAC2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-7-6-17-11(18)9-4-2-3-5-10(9)12(17)19/h2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeySJTNQHUTNYJWCN-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.50
Rot. Bonds4

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

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 17455138) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID17455138
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-7-6-17-11(18)9-4-2-3-5-10(9)12(17)19/h2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeySJTNQHUTNYJWCN-UHFFFAOYSA-N
XLogP1.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.50
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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 17455138) is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is Cc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is SJTNQHUTNYJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-7-6-17-11(18)9-4-2-3-5-10(9)12(17)19/h2-5H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 288.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 17455138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).