Basic information
- CAS
879339-87-4- Standard SMILES
c1ccc(-c2nc(SCc3ncc(-c4ccccc4)o3)n[nH]2)cc1- InChIKey
KWUXLROVHUPULW-UHFFFAOYSA-N- Molecular formula
- C18H14N4OS
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.08883226
Names & identifiers
- Preferred name
- 3-Phenyl-5-[[(5-phenyl-2-oxazolyl)methyl]thio]-1H-1,2,4-triazole
- IUPAC
- 5-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
Names & synonyms
DTXSID9011710773-Phenyl-5-[[(5-phenyl-2-oxazolyl)methyl]thio]-1H-1,2,4-triazoleAKOS001260325NCGC00286334-01879339-87-4AB01112403-02Z253988343-phenyl-5-{[(5-phenyl-1,3-oxazol-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
Database identifiers
- CAS
879339-87-4- PubChem CID
- 8570593
- DTXSID
DTXSID901171077
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…