1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
Basic information
- CAS
879044-17-4- Standard SMILES
CC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C- InChIKey
DETGMYCLNDRFAF-UHFFFAOYSA-N- Molecular formula
- C16H16N4OS
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.10448232
Names & identifiers
- Preferred name
- 1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
- IUPAC
- 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
- English name
- 1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]-triazolo[1,5-a]pyrimidin-6-yl}ethanone
- Molecular formula
- C16H16N4OS
- Molecular weight
- 312.39
Names & synonyms
879044-17-41-(7-Methyl-2-((2-methylbenzyl)thio)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone1-{7-methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanoneMFCD074696921-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanoneCHEMBL16015711-(7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone1-[7-METHYL-2-[(2-METHYLBENZYL)THIO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL]ETHANONE1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]-triazolo[1,5-a]pyrimidin-6-yl}ethanone1-(7-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one1-(7-Methyl-2-{[(2-methylphenyl)methyl]sulfanyl}[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-oneethanone, 1-[7-methyl-2-[[(2-methylphenyl)methyl]thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-
Show more names
ASN 14594273ZINC049928911-[7-methyl-2-[(2-methylphenyl)methylthio]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
MLS001203216DTXSID501320644HMS2819M04ALBB-021759BDBM50269255STK284661AKOS000740506LS-06626
Database identifiers
- CAS
879044-17-4- PubChem CID
- 6500352
- DTXSID
DTXSID501320644- ChEMBL
CHEMBL1601571
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 85.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Solubility32.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -1.25 · -1.25±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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