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Home > Nitro Compounds > 77451-51-5
77451-51-5 | 3-Nitro-1-tosyl-1H-1,2,4-triazole
CAS No: 77451-51-5 Catalog No: AG003D46 MDL No:MFCD00009756
Product Description
Catalog Number:
AG003D46
Chemical Name:
3-Nitro-1-tosyl-1H-1,2,4-triazole
CAS Number:
77451-51-5
Molecular Formula:
C9H8N4O4S
Molecular Weight:
268.2492
MDL Number:
MFCD00009756
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
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1cnc(n1)[N+](=O)[O-]
Properties
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
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