1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one

C9H12N4O2S — CID 9378483

IUPAC1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCn1cnnc1SCC(=O)N1CCCC1=O
InChIInChI=1S/C9H12N4O2S/c1-12-6-10-11-9(12)16-5-8(15)13-4-2-3-7(13)14/h6H,2-5H2,1H3
InChIKeyYAVWVYKNTHAGDB-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.06
Rot. Bonds3

About 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 9378483) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID9378483
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCn1cnnc1SCC(=O)N1CCCC1=O
InChIInChI=1S/C9H12N4O2S/c1-12-6-10-11-9(12)16-5-8(15)13-4-2-3-7(13)14/h6H,2-5H2,1H3
InChIKeyYAVWVYKNTHAGDB-UHFFFAOYSA-N
XLogP0.06
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 2343993
N,N-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3980864
N,N-diethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4520727
N,N-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5035727
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 5134631
2-[(4-Amino-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7743172
(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-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 8977698
N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9378479
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 9378482
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378549

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one (CID 9378483) is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one is Cn1cnnc1SCC(=O)N1CCCC1=O.
What is the InChIKey of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is YAVWVYKNTHAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-12-6-10-11-9(12)16-5-8(15)13-4-2-3-7(13)14/h6H,2-5H2,1H3.
What are the key properties of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 240.29 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 9378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).