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

C9H13N5O2S — CID 54955655

IUPAC1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C9H13N5O2S/c1-13-8(10)11-12-9(13)17-5-4-14-6(15)2-3-7(14)16/h2-5H2,1H3,(H2,10,11)
InChIKeyQXYZAHFFCJMZRH-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.36
Rot. Bonds4

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

1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 54955655) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID54955655
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C9H13N5O2S/c1-13-8(10)11-12-9(13)17-5-4-14-6(15)2-3-7(14)16/h2-5H2,1H3,(H2,10,11)
InChIKeyQXYZAHFFCJMZRH-UHFFFAOYSA-N
XLogP-0.36
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 54955655) is 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is Cn1c(N)nnc1SCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is QXYZAHFFCJMZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-13-8(10)11-12-9(13)17-5-4-14-6(15)2-3-7(14)16/h2-5H2,1H3,(H2,10,11).
What are the key properties of 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 255.30 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 54955655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).