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

C7H9N5O2S — CID 43638492

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C7H9N5O2S/c1-12-4(13)2-3(5(12)14)15-7-9-6(8)10-11-7/h3H,2H2,1H3,(H3,8,9,10,11)
InChIKeyNFBXAMPWMVJSFA-UHFFFAOYSA-N
MW227.25 g/mol
LogP-0.76
Rot. Bonds2

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione (PubChem CID 43638492) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione
PubChem CID43638492
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C7H9N5O2S/c1-12-4(13)2-3(5(12)14)15-7-9-6(8)10-11-7/h3H,2H2,1H3,(H3,8,9,10,11)
InChIKeyNFBXAMPWMVJSFA-UHFFFAOYSA-N
XLogP-0.76
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 7704584
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CID 7704814
CID 7704814
CID 8010394
CID 8010394
CID 9416937
CID 9416937
CID 38655126
CID 38655126
CID 43212636
CID 43212636
CID 43212638
CID 43212638
CID 43212653
CID 43212653
CID 43213017
CID 43213017
CID 43638488
CID 43638488
CID 43638489
CID 43638489

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione (CID 43638492) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione is CN1C(=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-methylpyrrolidine-2,5-dione?
The InChIKey is NFBXAMPWMVJSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S/c1-12-4(13)2-3(5(12)14)15-7-9-6(8)10-11-7/h3H,2H2,1H3,(H3,8,9,10,11).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 227.25 g/mol, XLogP of -0.76, 2 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-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).