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332872-83-0 | 2-(5-Cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-iodo-2-methyl-phenyl)-acetamide
CAS No: 332872-83-0 Catalog No: AG01EVBF MDL No:
Product Description
Catalog Number:
AG01EVBF
Chemical Name:
2-(5-Cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-iodo-2-methyl-phenyl)-acetamide
CAS Number:
332872-83-0
Molecular Formula:
C23H25IN4OS
Molecular Weight:
532.4403
IUPAC Name:
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
InChI:
InChI=1S/C23H25IN4OS/c1-16-14-18(24)12-13-20(16)25-21(29)15-30-23-27-26-22(17-8-4-2-5-9-17)28(23)19-10-6-3-7-11-19/h3,6-7,10-14,17H,2,4-5,8-9,15H2,1H3,(H,25,29)
InChI Key:
WPSOQONYBKJGBK-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1C)I)CSc1nnc(n1c1ccccc1)C1CCCCC1
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.079g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
532.444g/mol
Monoisotopic Mass:
532.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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