1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C8H11N5O2S — CID 168696669

IUPAC1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1n[nH]c(N2CC(C(N)=O)CC2=O)n1
InChIInChI=1S/C8H11N5O2S/c1-16-8-10-7(11-12-8)13-3-4(6(9)15)2-5(13)14/h4H,2-3H2,1H3,(H2,9,15)(H,10,11,12)
InChIKeyPWFSSEXZJVUMKT-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.64
Rot. Bonds3

About 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide

1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168696669) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168696669
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1n[nH]c(N2CC(C(N)=O)CC2=O)n1
InChIInChI=1S/C8H11N5O2S/c1-16-8-10-7(11-12-8)13-3-4(6(9)15)2-5(13)14/h4H,2-3H2,1H3,(H2,9,15)(H,10,11,12)
InChIKeyPWFSSEXZJVUMKT-UHFFFAOYSA-N
XLogP-0.64
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 168696669) is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is CSc1n[nH]c(N2CC(C(N)=O)CC2=O)n1.
What is the InChIKey of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PWFSSEXZJVUMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c1-16-8-10-7(11-12-8)13-3-4(6(9)15)2-5(13)14/h4H,2-3H2,1H3,(H2,9,15)(H,10,11,12).
What are the key properties of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 241.28 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).