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336180-29-1 | N-(2-Bromo-phenyl)-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CAS No: 336180-29-1 Catalog No: AG01F3JF MDL No:
Product Description
Catalog Number:
AG01F3JF
Chemical Name:
N-(2-Bromo-phenyl)-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CAS Number:
336180-29-1
Molecular Formula:
C16H13BrN4O2S
Molecular Weight:
405.2690
IUPAC Name:
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI:
InChI=1S/C16H13BrN4O2S/c17-11-6-2-3-7-12(11)18-14(23)9-24-16-19-15(20-21-16)10-5-1-4-8-13(10)22/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
InChI Key:
WWELLAUMABIVPW-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1Br)CSc1[nH]nc(n1)c1ccccc1O
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.994g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
405.27g/mol
Monoisotopic Mass:
403.994g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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