Basic information
- CAS
874621-17-7- Standard SMILES
Cc1cccc(-c2nnc(SCC(=O)C(C)(C)C)n2C)c1- InChIKey
IZJFTULUUDHAIX-UHFFFAOYSA-N- Molecular formula
- C16H21N3OS
- Average molar mass
- 303.4 g/mol
- Monoisotopic mass
- 303.14053348
Names & identifiers
- Preferred name
- 3,3-Dimethyl-1-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
- IUPAC
- 3,3-dimethyl-1-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
Names & synonyms
3,3-dimethyl-1-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-oneMLS000770361CHEMBL1609293DTXSID001325025HMS2759L19AKOS017014768874621-17-7SMR000375695Z198729343,3-dimethyl-1-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
Database identifiers
- CAS
874621-17-7- PubChem CID
- 2519086
- DTXSID
DTXSID001325025- ChEMBL
CHEMBL1609293
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 369
Experimental & physicochemical properties
Solubility40.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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