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89060-40-2 | 1H-1,2,4-Triazole-5-carboxaldehyde, 1-(4-bromophenyl)-3-phenyl-
CAS No: 89060-40-2 Catalog No: AG00412K MDL No:
Product Description
Catalog Number:
AG00412K
Chemical Name:
1H-1,2,4-Triazole-5-carboxaldehyde, 1-(4-bromophenyl)-3-phenyl-
CAS Number:
89060-40-2
Molecular Formula:
C15H10BrN3O
Molecular Weight:
328.1634
IUPAC Name:
2-(4-bromophenyl)-5-phenyl-1,2,4-triazole-3-carbaldehyde
InChI:
InChI=1S/C15H10BrN3O/c16-12-6-8-13(9-7-12)19-14(10-20)17-15(18-19)11-4-2-1-3-5-11/h1-10H
InChI Key:
IOBPKNQFADNQDV-UHFFFAOYSA-N
SMILES:
O=Cc1nc(nn1c1ccc(cc1)Br)c1ccccc1
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.001g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.169g/mol
Monoisotopic Mass:
327.001g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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