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

C7H9N5O2S — CID 61468832

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SC1CC(=O)NC1=O
InChIInChI=1S/C7H9N5O2S/c1-12-6(8)10-11-7(12)15-3-2-4(13)9-5(3)14/h3H,2H2,1H3,(H2,8,10)(H,9,13,14)
InChIKeyVEHQPKYMGFLZNP-UHFFFAOYSA-N
MW227.25 g/mol
LogP-1.10
Rot. Bonds2

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

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 61468832) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID61468832
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SC1CC(=O)NC1=O
InChIInChI=1S/C7H9N5O2S/c1-12-6(8)10-11-7(12)15-3-2-4(13)9-5(3)14/h3H,2H2,1H3,(H2,8,10)(H,9,13,14)
InChIKeyVEHQPKYMGFLZNP-UHFFFAOYSA-N
XLogP-1.10
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 43638488
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-methylpyrrolidine-2,5-dione
CID 43638492
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638494
2-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 47158207
3-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
CID 54954341
3-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 54954342
3-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 54954392
3-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
CID 54954393
1-[2-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 54955356
1-[2-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 54955655
1-[2-[(5-Amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 55179538

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 61468832) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is Cn1c(N)nnc1SC1CC(=O)NC1=O.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is VEHQPKYMGFLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S/c1-12-6(8)10-11-7(12)15-3-2-4(13)9-5(3)14/h3H,2H2,1H3,(H2,8,10)(H,9,13,14).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 227.25 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 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]pyrrolidine-2,5-dione is sourced from PubChem (CID 61468832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).