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Home > Nitro Compounds > 861206-13-5
861206-13-5 | 4-(4-methoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 861206-13-5 Catalog No: AG00IXPP MDL No:MFCD03787289
Product Description
Catalog Number:
AG00IXPP
Chemical Name:
4-(4-methoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
861206-13-5
Molecular Formula:
C17H16N4O4
Molecular Weight:
340.3333
MDL Number:
MFCD03787289
IUPAC Name:
4-(4-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C17H16N4O4/c1-12-18-19(11-13-3-5-15(6-4-13)21(23)24)17(22)20(12)14-7-9-16(25-2)10-8-14/h3-10H,11H2,1-2H3
InChI Key:
HPMOJNNDNMXDFZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.117g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.339g/mol
Monoisotopic Mass:
340.117g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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