Basic information
- CAS
596838-60-7- Standard SMILES
COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1CSc1nc2ccccc2o1- InChIKey
SGHGRRQVDMZDJX-UHFFFAOYSA-N- Molecular formula
- C27H21N9O4S
- Average molar mass
- 567.6 g/mol
- Monoisotopic mass
- 567.14372136
Names & identifiers
- Preferred name
- 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
- IUPAC
- 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
- English name
- 1H-1,2,3-Triazole-4-carboxylicacid,1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-,[[3-[(2-benzoxazolylthio)methyl]-4-methoxyphenyl]methylene]hydrazide(9CI)
- Molecular formula
- C27H21N9O4S
- Molecular weight
- 567.58
Names & synonyms
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide1H-1,2,3-Triazole-4-carboxylicacid,1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-,[[3-[(2-benzoxazolylthio)methyl]-4-methoxyphenyl]methylene]hydrazide(9CI)
Database identifiers
- CAS
596838-60-7- PubChem CID
- 131855742
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 899
Physicochemical properties
- Density
- 1.55 · 1.550±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.324 · 10.324±0.46(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…