3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione

C9H13N5O2S — CID 54954392

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2nnc(N)n2C)C1=O
InChIInChI=1S/C9H13N5O2S/c1-3-14-6(15)4-5(7(14)16)17-9-12-11-8(10)13(9)2/h5H,3-4H2,1-2H3,(H2,10,11)
InChIKeyWMTSGEWVDZJJEH-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.36
Rot. Bonds3

About 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione (PubChem CID 54954392) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
PubChem CID54954392
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2nnc(N)n2C)C1=O
InChIInChI=1S/C9H13N5O2S/c1-3-14-6(15)4-5(7(14)16)17-9-12-11-8(10)13(9)2/h5H,3-4H2,1-2H3,(H2,10,11)
InChIKeyWMTSGEWVDZJJEH-UHFFFAOYSA-N
XLogP-0.36
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 8010394
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9378482
1-[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 9378483
1-[2-(1-Methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-2-one
CID 24234561
1-[2-(1-Methyltetrazol-5-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35358067
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38655126
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
CID 43638489
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
CID 43638490
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638491
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione
CID 43638492
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638494
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
CID 43638496

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione (CID 54954392) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Sc2nnc(N)n2C)C1=O.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is WMTSGEWVDZJJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-3-14-6(15)4-5(7(14)16)17-9-12-11-8(10)13(9)2/h5H,3-4H2,1-2H3,(H2,10,11).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 255.30 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 54954392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).