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Home > Nitro Compounds > 860785-12-2
860785-12-2 | 3-methyl-4-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 860785-12-2 Catalog No: AG00INSN MDL No:MFCD03787671
Product Description
Catalog Number:
AG00INSN
Chemical Name:
3-methyl-4-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
860785-12-2
Molecular Formula:
C17H16N4O3
Molecular Weight:
324.3339
MDL Number:
MFCD03787671
IUPAC Name:
5-methyl-4-(4-methylphenyl)-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C17H16N4O3/c1-12-3-7-15(8-4-12)20-13(2)18-19(17(20)22)11-14-5-9-16(10-6-14)21(23)24/h3-10H,11H2,1-2H3
InChI Key:
FHNGOFQMXWQMON-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.122g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.34g/mol
Monoisotopic Mass:
324.122g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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