AG003D46

77451-51-5 | 3-Nitro-1-tosyl-1H-1,2,4-triazole

AG003D46

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CAS Number	77451-51-5
Catalog Number	AG003D46(AGN-PC-0JUYJR)
Chemical Name	3-Nitro-1-tosyl-1H-1,2,4-triazole
IUPAC Name	1-(4-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole
InChI	InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3
InChI Key	ZQMJAWSQRGYFBM-UHFFFAOYSA-N
MDL Number	MFCD00009756
Molecular Formula	C9H8N4O4S
Molecular Weight	268.2492
SMILES	O=S(N1N=C([N+]([O-])=O)N=C1)(C2=CC=C(C)C=C2)=O
Synonyms	77451-51-5, 3-Nitro-1-tosyl-1H-1,2,4-triazole, 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole, 1-(4-Toluenesulfonyl)-3-nitro-1,2,4-triazole, AK-90156, C9H8N4O4S, J-503610, 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole, 98%, TSNT, 1-[(4-methylphenyl)sulfonyl]-3-nitro-1,2,4-triazole, AC1LEL9W, SCHEMBL1123625, CTK3J1181, KS-00000JOP, ZINC56586, DTXSID90350783, 3-Nitro-1-tosyl-1,2,4-triazole, ANW-60550, CT-284, MFCD00009756, AKOS015840375, AM83872, MCULE-4681723027, RP29550, RTR-024744, TRA0001381, AC-24892, AJ-09324, AN-36809, AS-17608, CC-02358, ST060242, ZB001729, AX8022578, TR-024744, FT-0641648, ST24042367, ST51006769, V0953, 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazol, 3-nitro-1-(p-tolylsulfonyl)-1,2,4-triazole, A24444, M-1444, 3-Nitro-1-(p-toluenesulfonyl)-1,2,4-triazole, 1-(P-toluenesulfonyl)-3-nitro-1,2,4-tri-azole, 451T515, C-16840, 1-(4-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole, I01-4504, TSNT1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole, 1-(4-methylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole, Pyridine-3-sulfonyl chloride;m-Pyridinesulfonyl chloride, 1-(4-Methylbenzene-1-sulfonyl)-3-nitro-1H-1,2,4-triazole, 3-Pyridine sulphonyl chloride, 1- -3-nitro-1,2,4-triazole, CID688072, ZINC00056586, T2930, 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole, 98% - 1G 1g, 16133-25-8,

Complexity	407
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	268.027g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	268.247g/mol
Monoisotopic Mass	268.027g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	119A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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