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522606-43-5 | N,N-diethyl-3-[5-sulfanyl-4-(2,4,4-trimethylpentan-2-yl)-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CAS No: 522606-43-5 Catalog No: AG019HGA MDL No:MFCD03483857
Product Description
Catalog Number:
AG019HGA
Chemical Name:
N,N-diethyl-3-[5-sulfanyl-4-(2,4,4-trimethylpentan-2-yl)-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CAS Number:
522606-43-5
Molecular Formula:
C20H32N4O2S2
Molecular Weight:
424.6237
MDL Number:
MFCD03483857
IUPAC Name:
N,N-diethyl-3-[5-sulfanylidene-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
InChI:
InChI=1S/C20H32N4O2S2/c1-8-23(9-2)28(25,26)16-12-10-11-15(13-16)17-21-22-18(27)24(17)20(6,7)14-19(3,4)5/h10-13H,8-9,14H2,1-7H3,(H,22,27)
InChI Key:
UKUXVDIRKVQYJS-UHFFFAOYSA-N
SMILES:
CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C(CC(C)(C)C)(C)C)S)CC
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.197g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
424.622g/mol
Monoisotopic Mass:
424.197g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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