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522624-30-2 | 3-(4-cycloheptyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CAS No: 522624-30-2 Catalog No: AG019HG6 MDL No:MFCD03651656
Product Description
Catalog Number:
AG019HG6
Chemical Name:
3-(4-cycloheptyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CAS Number:
522624-30-2
Molecular Formula:
C19H28N4O2S2
Molecular Weight:
408.5812
MDL Number:
MFCD03651656
IUPAC Name:
3-(4-cycloheptyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
InChI:
InChI=1S/C19H28N4O2S2/c1-3-22(4-2)27(24,25)17-13-9-10-15(14-17)18-20-21-19(26)23(18)16-11-7-5-6-8-12-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,26)
InChI Key:
CGLNCAGLSDLENX-UHFFFAOYSA-N
SMILES:
CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C1CCCCCC1)S)CC
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.165g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
408.579g/mol
Monoisotopic Mass:
408.165g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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