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917747-80-9 | 5-(2-Bromo-phenyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS No: 917747-80-9 Catalog No: AG01EZ5U MDL No:
Product Description
Catalog Number:
AG01EZ5U
Chemical Name:
5-(2-Bromo-phenyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS Number:
917747-80-9
Molecular Formula:
C15H12BrN3OS
Molecular Weight:
362.2443
IUPAC Name:
3-(2-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H12BrN3OS/c1-20-11-8-6-10(7-9-11)19-14(17-18-15(19)21)12-4-2-3-5-13(12)16/h2-9H,1H3,(H,18,21)
InChI Key:
CLOBXVYKZVGBCC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(S)nnc1c1ccccc1Br
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.988g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
362.245g/mol
Monoisotopic Mass:
360.988g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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