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Home > Indoles and Oxindole > 885458-58-2
885458-58-2 | 4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 885458-58-2 Catalog No: AG019HDK MDL No:MFCD03955631
Product Description
Catalog Number:
AG019HDK
Chemical Name:
4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
885458-58-2
Molecular Formula:
C18H16N4OS
Molecular Weight:
336.4108
MDL Number:
MFCD03955631
IUPAC Name:
4-(4-ethoxyphenyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H16N4OS/c1-2-23-13-9-7-12(8-10-13)22-17(20-21-18(22)24)15-11-19-16-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3,(H,21,24)
InChI Key:
MGJNVHFYOJBWTC-UHFFFAOYSA-N
SMILES:
CCOc1ccc(cc1)n1c(S)nnc1c1c[nH]c2c1cccc2
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.104g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.413g/mol
Monoisotopic Mass:
336.104g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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