4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one

C10H21N3OSSi — CID 56529312

IUPAC4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SC[Si](C)(C)C)n[nH]c1=O
InChIInChI=1S/C10H21N3OSSi/c1-5-6-7-13-9(14)11-12-10(13)15-8-16(2,3)4/h5-8H2,1-4H3,(H,11,14)
InChIKeyZGLHCVBVTGACMY-UHFFFAOYSA-N
MW259.45 g/mol
LogP2.34
Rot. Bonds6

About 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one

4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 56529312) has the molecular formula C10H21N3OSSi and a molecular weight of 259.45 g/mol. Its IUPAC name is 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID56529312
Molecular FormulaC10H21N3OSSi
Molecular Weight259.45 g/mol
Exact Mass259.12
IUPAC Name4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SC[Si](C)(C)C)n[nH]c1=O
InChIInChI=1S/C10H21N3OSSi/c1-5-6-7-13-9(14)11-12-10(13)15-8-16(2,3)4/h5-8H2,1-4H3,(H,11,14)
InChIKeyZGLHCVBVTGACMY-UHFFFAOYSA-N
XLogP2.34
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
4-butyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47096241
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 8850242
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482311
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 25341727
3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 42895521

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 56529312) is 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one is CCCCn1c(SC[Si](C)(C)C)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZGLHCVBVTGACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OSSi/c1-5-6-7-13-9(14)11-12-10(13)15-8-16(2,3)4/h5-8H2,1-4H3,(H,11,14).
What are the key properties of 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 259.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56529312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).