4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

C9H16N4OS — CID 43645353

IUPAC4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C)C1CCOCC1
InChIInChI=1S/C9H16N4OS/c1-12(7-3-5-14-6-4-7)8-10-11-9(15)13(8)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyYEAIRFPTHQIIOK-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.09
Rot. Bonds2

About 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645353) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645353
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C)C1CCOCC1
InChIInChI=1S/C9H16N4OS/c1-12(7-3-5-14-6-4-7)8-10-11-9(15)13(8)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyYEAIRFPTHQIIOK-UHFFFAOYSA-N
XLogP1.09
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione 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 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645353) is 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is CN(c1n[nH]c(=S)n1C)C1CCOCC1.
What is the InChIKey of 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YEAIRFPTHQIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-12(7-3-5-14-6-4-7)8-10-11-9(15)13(8)2/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).