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918108-08-4 | 3(2H)-Isothiazolone, 2-[[4-(1H-pyrazol-1-yl)phenyl]methyl]-
CAS No: 918108-08-4 Catalog No: AG0069YJ MDL No:
Product Description
Catalog Number:
AG0069YJ
Chemical Name:
3(2H)-Isothiazolone, 2-[[4-(1H-pyrazol-1-yl)phenyl]methyl]-
CAS Number:
918108-08-4
Molecular Formula:
C13H11N3OS
Molecular Weight:
257.3109
IUPAC Name:
2-[(4-pyrazol-1-ylphenyl)methyl]-1,2-thiazol-3-one
InChI:
InChI=1S/C13H11N3OS/c17-13-6-9-18-16(13)10-11-2-4-12(5-3-11)15-8-1-7-14-15/h1-9H,10H2
InChI Key:
XRIHTFDIGYQLFZ-UHFFFAOYSA-N
SMILES:
O=c1ccsn1Cc1ccc(cc1)n1cccn1
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.062g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.311g/mol
Monoisotopic Mass:
257.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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