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Home > Nitro Compounds > 142045-77-0
142045-77-0 | 2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-nitrophenyl)-5-phenyl-
CAS No: 142045-77-0 Catalog No: AG001HMO MDL No:
Product Description
Catalog Number:
AG001HMO
Chemical Name:
2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-nitrophenyl)-5-phenyl-
CAS Number:
142045-77-0
Molecular Formula:
C20H15N6O2S+
Molecular Weight:
403.4371
IUPAC Name:
2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C20H14N6O2S/c27-26(28)16-12-10-15(11-13-16)24-22-19(14-6-2-1-3-7-14)23-25(24)20-21-17-8-4-5-9-18(17)29-20/h1-13H,(H,22,23)/p+1
InChI Key:
JMMQFHCMQHOAAK-UHFFFAOYSA-O
SMILES:
[O-][N+](=O)c1ccc(cc1)N1N=C([NH2+]N1c1nc2c(s1)cccc2)c1ccccc1
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.098g/mol
Formal Charge:
1
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
403.44g/mol
Monoisotopic Mass:
403.098g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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