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141227-99-8 | 1H-1,2,4-Triazol-5-amine, 1,1'-(5-nitro-4,6-pyrimidinediyl)bis[3-nitro-
CAS No: 141227-99-8 Catalog No: AG001G3F MDL No:
Product Description
Catalog Number:
AG001G3F
Chemical Name:
1H-1,2,4-Triazol-5-amine, 1,1'-(5-nitro-4,6-pyrimidinediyl)bis[3-nitro-
CAS Number:
141227-99-8
Molecular Formula:
C8H5N13O6
Molecular Weight:
379.2088
IUPAC Name:
2-[6-(5-amino-3-nitro-1,2,4-triazol-1-yl)-5-nitropyrimidin-4-yl]-5-nitro-1,2,4-triazol-3-amine
InChI:
InChI=1S/C8H5N13O6/c9-5-13-7(20(24)25)15-17(5)3-2(19(22)23)4(12-1-11-3)18-6(10)14-8(16-18)21(26)27/h1H,(H2,9,13,15)(H2,10,14,16)
InChI Key:
MMJGPDKTKKTQAF-UHFFFAOYSA-N
SMILES:
Nc1nc(nn1c1ncnc(c1[N+](=O)[O-])n1nc(nc1N)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.049g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
379.213g/mol
Monoisotopic Mass:
379.049g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
277A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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