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452053-06-4 | 4-(2-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 452053-06-4 Catalog No: AG019HH1 MDL No:MFCD03655882
Product Description
Catalog Number:
AG019HH1
Chemical Name:
4-(2-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
452053-06-4
Molecular Formula:
C15H14N4OS
Molecular Weight:
298.3629
MDL Number:
MFCD03655882
IUPAC Name:
4-(2-ethoxyphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H14N4OS/c1-2-20-13-8-4-3-7-12(13)19-14(17-18-15(19)21)11-6-5-9-16-10-11/h3-10H,2H2,1H3,(H,18,21)
InChI Key:
MMJMMZWRNYXLPJ-UHFFFAOYSA-N
SMILES:
CCOc1ccccc1n1c(S)nnc1c1cccnc1
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.089g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.364g/mol
Monoisotopic Mass:
298.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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