3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione

C11H17N5O2S — CID 43638500

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C11H17N5O2S/c1-3-6(4-2)16-8(17)5-7(9(16)18)19-11-13-10(12)14-15-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyJEFRDWPQIAOURG-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.80
Rot. Bonds5

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione (PubChem CID 43638500) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione
PubChem CID43638500
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C11H17N5O2S/c1-3-6(4-2)16-8(17)5-7(9(16)18)19-11-13-10(12)14-15-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyJEFRDWPQIAOURG-UHFFFAOYSA-N
XLogP0.80
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione with MolForge

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 7704582
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 7704583
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7704584
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7704585
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7704814
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 8010363
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 8010394
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylpropanamide
CID 16348028
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 17496774
1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
CID 23936428
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 25639909
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 25639911

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione (CID 43638500) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione is CCC(CC)N1C(=O)CC(Sc2n[nH]c(N)n2)C1=O.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione?
The InChIKey is JEFRDWPQIAOURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-3-6(4-2)16-8(17)5-7(9(16)18)19-11-13-10(12)14-15-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione has a molecular weight of 283.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).