ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate

C15H23N3O4SSi — CID 10904713

IUPACethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1NN=C([Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O4SSi/c1-6-22-14(19)13-16-17-15(24(3,4)5)18(13)23(20,21)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3
InChIKeyMBIWHWZBRHZMJX-UHFFFAOYSA-N
MW369.52 g/mol
LogP1.67
Rot. Bonds5

About ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate

ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate (PubChem CID 10904713) has the molecular formula C15H23N3O4SSi and a molecular weight of 369.52 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
PubChem CID10904713
Molecular FormulaC15H23N3O4SSi
Molecular Weight369.52 g/mol
Exact Mass369.12
IUPAC Nameethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1NN=C([Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O4SSi/c1-6-22-14(19)13-16-17-15(24(3,4)5)18(13)23(20,21)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3
InChIKeyMBIWHWZBRHZMJX-UHFFFAOYSA-N
XLogP1.67
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
CID 15329485
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate (CID 10904713) is ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate is CCOC(=O)C1NN=C([Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The InChIKey is MBIWHWZBRHZMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4SSi/c1-6-22-14(19)13-16-17-15(24(3,4)5)18(13)23(20,21)12-9-7-11(2)8-10-12/h7-10,13,16H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate has a molecular weight of 369.52 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 10904713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).