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188755-09-1 | 2-Pyridinesulfonothioic acid, S-(4-phenyl-4H-1,2,4-triazol-3-yl) ester
CAS No: 188755-09-1 Catalog No: AG002HA1 MDL No:
Product Description
Catalog Number:
AG002HA1
Chemical Name:
2-Pyridinesulfonothioic acid, S-(4-phenyl-4H-1,2,4-triazol-3-yl) ester
CAS Number:
188755-09-1
Molecular Formula:
C13H10N4O2S2
Molecular Weight:
318.3741
IUPAC Name:
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylsulfonyl]pyridine
InChI:
InChI=1S/C13H10N4O2S2/c18-21(19,12-8-4-5-9-14-12)20-13-16-15-10-17(13)11-6-2-1-3-7-11/h1-10H
InChI Key:
AJZMHNGJETXOCA-UHFFFAOYSA-N
SMILES:
O=S(=O)(c1ccccn1)Sc1nncn1c1ccccc1
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.025g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.369g/mol
Monoisotopic Mass:
318.025g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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