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Home > Nitro Compounds > 1643776-03-7
1643776-03-7 | 4-(Nitroazanidyl)-1-[2-oxo-2-(4-phenylphenyl)-ethyl-1H-1,2,4-triazol-4-ium
CAS No: 1643776-03-7 Catalog No: AG01F4JF MDL No:
Product Description
Catalog Number:
AG01F4JF
Chemical Name:
4-(Nitroazanidyl)-1-[2-oxo-2-(4-phenylphenyl)-ethyl-1H-1,2,4-triazol-4-ium
CAS Number:
1643776-03-7
Molecular Formula:
C16H13N5O3
Molecular Weight:
323.3061
IUPAC Name:
nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
InChI:
InChI=1S/C16H13N5O3/c22-16(10-19-12-20(11-17-19)18-21(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChI Key:
DCIUQXJZGWFWBT-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)c1ccccc1)Cn1nc[n+](c1)[N-][N+](=O)[O-]
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.102g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.312g/mol
Monoisotopic Mass:
323.102g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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