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477852-98-5 | 5-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CAS No: 477852-98-5 Catalog No: AG01FOQ4 MDL No:
Product Description
Catalog Number:
AG01FOQ4
Chemical Name:
5-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)benzyl]-2(1H)-pyridinone
CAS Number:
477852-98-5
IUPAC Name:
5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
InChI:
InChI=1S/C18H15F3N4OS/c1-2-8-25-16(22-23-17(25)27)13-6-7-15(26)24(11-13)10-12-4-3-5-14(9-12)18(19,20)21/h2-7,9,11H,1,8,10H2,(H,23,27)
InChI Key:
KQMJNQNYEGJLBG-UHFFFAOYSA-N
Properties
Complexity:
729
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.092g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
392.4g/mol
Monoisotopic Mass:
392.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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