2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide

C8H14N4O2S — CID 47106403

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H14N4O2S/c1-3-4-9-6(13)5-15-8-11-10-7(14)12(8)2/h3-5H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyIXUYVTQWUOHLOK-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.27
Rot. Bonds5

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide (PubChem CID 47106403) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
PubChem CID47106403
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H14N4O2S/c1-3-4-9-6(13)5-15-8-11-10-7(14)12(8)2/h3-5H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyIXUYVTQWUOHLOK-UHFFFAOYSA-N
XLogP-0.27
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide (CID 47106403) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
The InChIKey is IXUYVTQWUOHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-3-4-9-6(13)5-15-8-11-10-7(14)12(8)2/h3-5H2,1-2H3,(H,9,13)(H,10,14).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide has a molecular weight of 230.29 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 47106403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).