3-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
Basic information
- CAS
712270-97-8- Standard SMILES
O=C(CSc1n[nH]c(=O)n1-c1cccnc1)c1cc(-c2ccccc2)no1- InChIKey
PLRYPBKVAPGIID-UHFFFAOYSA-N- Molecular formula
- C18H13N5O3S
- Average molar mass
- 379.4 g/mol
- Monoisotopic mass
- 379.07391047
Names & identifiers
- Preferred name
- 3-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
- IUPAC
- 3-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
- English name
- 2-{[5-Hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-phenyl-5-isoxazolyl)-1-ethanone
- Molecular formula
- C18H13N5O3S
- Molecular weight
- 379.39
Names & synonyms
712270-97-83-[2-oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one3-((2-Oxo-2-(3-phenylisoxazol-5-yl)ethyl)thio)-4-(pyridin-3-yl)-1H-1,2,4-triazol-5(4H)-one3H-1,2,4-Triazol-3-one,2,4-dihydro-5-[[2-oxo-2-(3-phenyl-5-isoxazolyl)ethyl]thio]-4-(3-pyridinyl)-DTXSID90384644HMS1664I11AG-G-78832BRD-K44913497-001-01-55-{[2-Oxo-2-(3-phenyl-1,2-oxazol-5-yl)ethyl]sulfanyl}-4-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one2-{[5-Hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-phenyl-5-isoxazolyl)-1-ethanone3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-[[2-oxo-2-(3-phenyl-5-isoxazolyl)ethyl]thio]-4-(3-pyridinyl)-
Database identifiers
- CAS
712270-97-8- PubChem CID
- 2814636
- DTXSID
DTXSID90384644
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 596
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Compound notes
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