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

C9H13N5O2S — CID 43638490

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C9H13N5O2S/c1-2-3-14-6(15)4-5(7(14)16)17-9-11-8(10)12-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyONATXOWUDKMUAX-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.02
Rot. Bonds4

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione (PubChem CID 43638490) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
PubChem CID43638490
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Sc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C9H13N5O2S/c1-2-3-14-6(15)4-5(7(14)16)17-9-11-8(10)12-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyONATXOWUDKMUAX-UHFFFAOYSA-N
XLogP0.02
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.02
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

(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
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
(2R)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785040
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione (CID 43638490) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione is CCCN1C(=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-propylpyrrolidine-2,5-dione?
The InChIKey is ONATXOWUDKMUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-2-3-14-6(15)4-5(7(14)16)17-9-11-8(10)12-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione has a molecular weight of 255.30 g/mol, XLogP of 0.02, 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-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).