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Home > Nitro Compounds > 860786-27-2
860786-27-2 | 4-(3-methoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 860786-27-2 Catalog No: AG00INSC MDL No:MFCD03787612
Product Description
Catalog Number:
AG00INSC
Chemical Name:
4-(3-methoxyphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
860786-27-2
Molecular Formula:
C17H16N4O4
Molecular Weight:
340.3333
MDL Number:
MFCD03787612
IUPAC Name:
4-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C17H16N4O4/c1-12-18-19(11-13-6-8-14(9-7-13)21(23)24)17(22)20(12)15-4-3-5-16(10-15)25-2/h3-10H,11H2,1-2H3
InChI Key:
IYGWRXFMMHFTIE-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
539
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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