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Home > Nitro Compounds > 861206-17-9
861206-17-9 | 3-methyl-1-[(4-nitrophenyl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 861206-17-9 Catalog No: AG00IRC4 MDL No:MFCD03787293
Product Description
Catalog Number:
AG00IRC4
Chemical Name:
3-methyl-1-[(4-nitrophenyl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
861206-17-9
Molecular Formula:
C16H14N4O3
Molecular Weight:
310.3074
MDL Number:
MFCD03787293
IUPAC Name:
5-methyl-2-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
InChI:
InChI=1S/C16H14N4O3/c1-12-17-18(11-13-7-9-15(10-8-13)20(22)23)16(21)19(12)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChI Key:
UJFJYAGRENONLK-UHFFFAOYSA-N
SMILES:
Cc1nn(c(=O)n1c1ccccc1)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.107g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.313g/mol
Monoisotopic Mass:
310.107g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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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