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332385-25-8 | 2-(4-tert-Butyl-benzylsulfanyl)-5-(4-nitro-phenyl)-[1,3,4]oxadiazole
CAS No: 332385-25-8 Catalog No: AG01EVAM MDL No:
Product Description
Catalog Number:
AG01EVAM
Chemical Name:
2-(4-tert-Butyl-benzylsulfanyl)-5-(4-nitro-phenyl)-[1,3,4]oxadiazole
CAS Number:
332385-25-8
Molecular Formula:
C19H19N3O3S
Molecular Weight:
369.4375
IUPAC Name:
2-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
InChI:
InChI=1S/C19H19N3O3S/c1-19(2,3)15-8-4-13(5-9-15)12-26-18-21-20-17(25-18)14-6-10-16(11-7-14)22(23)24/h4-11H,12H2,1-3H3
InChI Key:
HCHRHGJKCJJWKQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1nnc(o1)SCc1ccc(cc1)C(C)(C)C
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.115g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
369.439g/mol
Monoisotopic Mass:
369.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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