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332114-87-1 | 2-[5-(4-Bromo-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-N-o-tolyl-acetamide
CAS No: 332114-87-1 Catalog No: AG01EV3C MDL No:
Product Description
Catalog Number:
AG01EV3C
Chemical Name:
2-[5-(4-Bromo-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-N-o-tolyl-acetamide
CAS Number:
332114-87-1
Molecular Formula:
C17H15BrN4OS
Molecular Weight:
403.2962
IUPAC Name:
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
InChI:
InChI=1S/C17H15BrN4OS/c1-11-4-2-3-5-14(11)19-15(23)10-24-17-20-16(21-22-17)12-6-8-13(18)9-7-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
InChI Key:
SAGQMKCIBNGPQI-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C)CSc1[nH]nc(n1)c1ccc(cc1)Br
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.015g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
403.298g/mol
Monoisotopic Mass:
402.015g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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