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Home > Nitro Compounds > 860789-08-8
860789-08-8 | 4-(2,6-dimethylphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 860789-08-8 Catalog No: AG00IXPC MDL No:MFCD03787694
Product Description
Catalog Number:
AG00IXPC
Chemical Name:
4-(2,6-dimethylphenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
860789-08-8
Molecular Formula:
C18H18N4O3
Molecular Weight:
338.3605
MDL Number:
MFCD03787694
IUPAC Name:
4-(2,6-dimethylphenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C18H18N4O3/c1-12-5-4-6-13(2)17(12)21-14(3)19-20(18(21)23)11-15-7-9-16(10-8-15)22(24)25/h4-10H,11H2,1-3H3
InChI Key:
CYPPNEMDKWCCNE-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-])C
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.138g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.367g/mol
Monoisotopic Mass:
338.138g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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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