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321579-70-8 | 5-(4-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CAS No: 321579-70-8 Catalog No: AG01F839 MDL No:
Product Description
Catalog Number:
AG01F839
Chemical Name:
5-(4-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CAS Number:
321579-70-8
Molecular Formula:
C14H10BrN3S
Molecular Weight:
332.2183
IUPAC Name:
3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)
InChI Key:
VPTPLVZQLRTFJZ-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1nnc(n1c1ccccc1)S
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.978g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.219g/mol
Monoisotopic Mass:
330.978g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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