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Home > Nitro Compounds > 89547-06-8
89547-06-8 | 1H-1,2,4-Triazole, 4,5-dihydro-4-methyl-1-(4-nitrophenyl)-3,5-diphenyl-
CAS No: 89547-06-8 Catalog No: AG0040GN MDL No:
Product Description
Catalog Number:
AG0040GN
Chemical Name:
1H-1,2,4-Triazole, 4,5-dihydro-4-methyl-1-(4-nitrophenyl)-3,5-diphenyl-
CAS Number:
89547-06-8
Molecular Formula:
C21H18N4O2
Molecular Weight:
358.3932
IUPAC Name:
4-methyl-2-(4-nitrophenyl)-3,5-diphenyl-3H-1,2,4-triazole
InChI:
InChI=1S/C21H18N4O2/c1-23-20(16-8-4-2-5-9-16)22-24(21(23)17-10-6-3-7-11-17)18-12-14-19(15-13-18)25(26)27/h2-15,21H,1H3
InChI Key:
MTETZQRTUYUYPU-UHFFFAOYSA-N
SMILES:
CN1C(=NN(C1c1ccccc1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.143g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.401g/mol
Monoisotopic Mass:
358.143g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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