1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

C13H15N3O3S — CID 57339888

IUPAC1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESCOOSc1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C13H15N3O3S/c1-18-19-20-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyBRUVAFXFYKCXFH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.07
Rot. Bonds8

About 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (PubChem CID 57339888) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
PubChem CID57339888
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESCOOSc1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C13H15N3O3S/c1-18-19-20-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyBRUVAFXFYKCXFH-UHFFFAOYSA-N
XLogP2.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-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

methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
methanamine;1-phenylpentan-3-one
CID 167492251
1-(6-methoxypyrimidin-4-yl)-4-phenylbutan-2-one
CID 113397442
5-hydroxy-1,5-diphenylhexan-3-one
CID 46888754
1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
CID 87718174
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115
1-(5-methylsulfonyltetrazol-1-yl)-4-phenylbutan-2-one
CID 44604485
4-methylsulfonyl-1-(2-oxo-4-phenylbutyl)azetidin-2-one
CID 18781942

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (CID 57339888) is 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is COOSc1ncn(CC(=O)CCc2ccccc2)n1.
What is the InChIKey of 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is BRUVAFXFYKCXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-18-19-20-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 57339888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).