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554404-39-6 | 3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CAS No: 554404-39-6 Catalog No: AG019HET MDL No:MFCD03965269
Product Description
Catalog Number:
AG019HET
Chemical Name:
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CAS Number:
554404-39-6
Molecular Formula:
C19H22N4O2S2
Molecular Weight:
402.5336
MDL Number:
MFCD03965269
IUPAC Name:
3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
InChI:
InChI=1S/C19H22N4O2S2/c1-3-22(4-2)27(24,25)17-12-8-11-16(13-17)18-20-21-19(26)23(18)14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,21,26)
InChI Key:
WMPUWDFLFMCTAB-UHFFFAOYSA-N
SMILES:
CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1Cc1ccccc1)S)CC
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.118g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
402.531g/mol
Monoisotopic Mass:
402.118g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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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