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Home > Nitro Compounds > 861206-43-1
861206-43-1 | 4-(2,4-dimethoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 861206-43-1 Catalog No: AG00IXPQ MDL No:MFCD03787304
Product Description
Catalog Number:
AG00IXPQ
Chemical Name:
4-(2,4-dimethoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
861206-43-1
Molecular Formula:
C18H18N4O5
Molecular Weight:
370.3593
MDL Number:
MFCD03787304
IUPAC Name:
4-(2,4-dimethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C18H18N4O5/c1-12-19-20(11-13-4-6-14(7-5-13)22(24)25)18(23)21(12)16-9-8-15(26-2)10-17(16)27-3/h4-10H,11H2,1-3H3
InChI Key:
NGSRXFFBNQNIDQ-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)OC)n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
585
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.128g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.365g/mol
Monoisotopic Mass:
370.128g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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