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128956-48-9 | 2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-methylphenyl)-5-phenyl-
CAS No: 128956-48-9 Catalog No: AG000YPP MDL No:
Product Description
Catalog Number:
AG000YPP
Chemical Name:
2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-methylphenyl)-5-phenyl-
CAS Number:
128956-48-9
Molecular Formula:
C21H18N5S+
Molecular Weight:
372.4661
IUPAC Name:
2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-1-ium-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C21H17N5S/c1-15-11-13-17(14-12-15)25-23-20(16-7-3-2-4-8-16)24-26(25)21-22-18-9-5-6-10-19(18)27-21/h2-14H,1H3,(H,23,24)/p+1
InChI Key:
KNMZXRUWMYCXSG-UHFFFAOYSA-O
SMILES:
Cc1ccc(cc1)N1N=C([NH2+]N1c1nc2c(s1)cccc2)c1ccccc1
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.128g/mol
Formal Charge:
1
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
372.47g/mol
Monoisotopic Mass:
372.128g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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