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917750-41-5 | N-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-ylmethyl)-4-methyl-benzenesulfonamide
CAS No: 917750-41-5 Catalog No: AG01F412 MDL No:
Product Description
Catalog Number:
AG01F412
Chemical Name:
N-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-ylmethyl)-4-methyl-benzenesulfonamide
CAS Number:
917750-41-5
Molecular Formula:
C12H16N4O2S2
Molecular Weight:
312.4110
IUPAC Name:
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
InChI:
InChI=1S/C12H16N4O2S2/c1-3-16-11(14-15-12(16)19)8-13-20(17,18)10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3,(H,15,19)
InChI Key:
UTMSXNNEGVYODD-UHFFFAOYSA-N
SMILES:
CCn1c(nnc1S)CNS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.406g/mol
Monoisotopic Mass:
312.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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