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Home > Nitro Compounds > 89010-38-8
89010-38-8 | 1H-1,2,4-Triazole-3-carboxamide, 1-(3-methylphenyl)-5-(4-nitrophenyl)-
CAS No: 89010-38-8 Catalog No: AG0044N8 MDL No:
Product Description
Catalog Number:
AG0044N8
Chemical Name:
1H-1,2,4-Triazole-3-carboxamide, 1-(3-methylphenyl)-5-(4-nitrophenyl)-
CAS Number:
89010-38-8
Molecular Formula:
C16H13N5O3
Molecular Weight:
323.3061
IUPAC Name:
1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
InChI:
InChI=1S/C16H13N5O3/c1-10-3-2-4-13(9-10)20-16(18-15(19-20)14(17)22)11-5-7-12(8-6-11)21(23)24/h2-9H,1H3,(H2,17,22)
InChI Key:
BOCBIQAHGDZLMY-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)n1nc(nc1c1ccc(cc1)[N+](=O)[O-])C(=O)N
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.102g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.312g/mol
Monoisotopic Mass:
323.102g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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