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

C10H15N5O2S — CID 43638489

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C10H15N5O2S/c1-3-5(2)15-7(16)4-6(8(15)17)18-10-12-9(11)13-14-10/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14)
InChIKeyKGDOMEGAELRFSM-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.41
Rot. Bonds4

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione (PubChem CID 43638489) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
PubChem CID43638489
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C10H15N5O2S/c1-3-5(2)15-7(16)4-6(8(15)17)18-10-12-9(11)13-14-10/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14)
InChIKeyKGDOMEGAELRFSM-UHFFFAOYSA-N
XLogP0.41
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.41
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-butan-2-ylpyrrolidine-2,5-dione with MolForge

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Related Compounds

(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,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
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38655126
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 39528498
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide
CID 43212636

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione (CID 43638489) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione is CCC(C)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-butan-2-ylpyrrolidine-2,5-dione?
The InChIKey is KGDOMEGAELRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-3-5(2)15-7(16)4-6(8(15)17)18-10-12-9(11)13-14-10/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione has a molecular weight of 269.33 g/mol, XLogP of 0.41, 4 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-butan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).