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917750-42-6 | N-[4-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-methanesulfonamide
CAS No: 917750-42-6 Catalog No: AG01F4FR MDL No:
Product Description
Catalog Number:
AG01F4FR
Chemical Name:
N-[4-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-methanesulfonamide
CAS Number:
917750-42-6
Molecular Formula:
C11H14N4O2S2
Molecular Weight:
298.3845
IUPAC Name:
N-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
InChI:
InChI=1S/C11H14N4O2S2/c1-3-15-10(12-13-11(15)18)8-4-6-9(7-5-8)14-19(2,16)17/h4-7,14H,3H2,1-2H3,(H,13,18)
InChI Key:
JCBGMQHCBBEPIB-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1ccc(cc1)NS(=O)(=O)C
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.056g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
298.379g/mol
Monoisotopic Mass:
298.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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