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Home > Nitro Compounds > 1000574-36-6
1000574-36-6 | 1,2-Dihydro-2-(2,4-dinitrophenyl)-5-phenyl-3H-1,2,4-triazol-3-one
CAS No: 1000574-36-6 Catalog No: AG01EQJ9 MDL No:
Product Description
Catalog Number:
AG01EQJ9
Chemical Name:
1,2-Dihydro-2-(2,4-dinitrophenyl)-5-phenyl-3H-1,2,4-triazol-3-one
CAS Number:
1000574-36-6
Molecular Formula:
C14H9N5O5
Molecular Weight:
327.2518
IUPAC Name:
2-(2,4-dinitrophenyl)-5-phenyl-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C14H9N5O5/c20-14-15-13(9-4-2-1-3-5-9)16-17(14)11-7-6-10(18(21)22)8-12(11)19(23)24/h1-8H,(H,15,16,20)
InChI Key:
QUAHSAOKIZXSJV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1n1nc([nH]c1=O)c1ccccc1)[N+](=O)[O-]
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.06g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.256g/mol
Monoisotopic Mass:
327.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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