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860786-63-6 | 4-(4-chlorophenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 860786-63-6 Catalog No: AG00IQMV MDL No:MFCD03787640
Product Description
Catalog Number:
AG00IQMV
Chemical Name:
4-(4-chlorophenyl)-3-methyl-1-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
860786-63-6
Molecular Formula:
C16H13ClN4O3
Molecular Weight:
344.7524
MDL Number:
MFCD03787640
IUPAC Name:
4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C16H13ClN4O3/c1-11-18-19(10-12-2-6-15(7-3-12)21(23)24)16(22)20(11)14-8-4-13(17)5-9-14/h2-9H,10H2,1H3
InChI Key:
NRXYFWFUAXRCAE-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)n1c(C)nn(c1=O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.068g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.755g/mol
Monoisotopic Mass:
344.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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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