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

C9H11N5O2S — CID 43638496

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESNc1nc(SC2CC(=O)N(C3CC3)C2=O)n[nH]1
InChIInChI=1S/C9H11N5O2S/c10-8-11-9(13-12-8)17-5-3-6(15)14(7(5)16)4-1-2-4/h4-5H,1-3H2,(H3,10,11,12,13)
InChIKeyUNIWRIKPEWNTKA-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.23
Rot. Bonds3

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione (PubChem CID 43638496) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
PubChem CID43638496
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
SMILESNc1nc(SC2CC(=O)N(C3CC3)C2=O)n[nH]1
InChIInChI=1S/C9H11N5O2S/c10-8-11-9(13-12-8)17-5-3-6(15)14(7(5)16)4-1-2-4/h4-5H,1-3H2,(H3,10,11,12,13)
InChIKeyUNIWRIKPEWNTKA-UHFFFAOYSA-N
XLogP-0.23
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.23
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-cyclopropylpyrrolidine-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
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 8010394
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 43212638
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 43212653
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione (CID 43638496) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione is Nc1nc(SC2CC(=O)N(C3CC3)C2=O)n[nH]1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione?
The InChIKey is UNIWRIKPEWNTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-8-11-9(13-12-8)17-5-3-6(15)14(7(5)16)4-1-2-4/h4-5H,1-3H2,(H3,10,11,12,13).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione has a molecular weight of 253.29 g/mol, XLogP of -0.23, 3 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-cyclopropylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).