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332175-50-5 | 2-(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-bromo-4-methyl-phenyl)-acetamide
CAS No: 332175-50-5 Catalog No: AG01EV79 MDL No:
Product Description
Catalog Number:
AG01EV79
Chemical Name:
2-(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-bromo-4-methyl-phenyl)-acetamide
CAS Number:
332175-50-5
Molecular Formula:
C20H19BrN4OS
Molecular Weight:
443.3601
IUPAC Name:
N-(2-bromo-4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C20H19BrN4OS/c1-3-11-25-19(15-7-5-4-6-8-15)23-24-20(25)27-13-18(26)22-17-10-9-14(2)12-16(17)21/h3-10,12H,1,11,13H2,2H3,(H,22,26)
InChI Key:
DEUJACBAYKFXKM-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2ccc(cc2Br)C)nnc1c1ccccc1
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.046g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.363g/mol
Monoisotopic Mass:
442.046g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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