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18204-66-5 | Acetic acid, 2-[[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 18204-66-5 Catalog No: AG0023AF MDL No:
Product Description
Catalog Number:
AG0023AF
Chemical Name:
Acetic acid, 2-[[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
18204-66-5
Molecular Formula:
C17H15N3O3S
Molecular Weight:
341.3843
IUPAC Name:
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C17H15N3O3S/c1-23-14-9-7-12(8-10-14)16-18-19-17(24-11-15(21)22)20(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22)
InChI Key:
JEERZZPCEQJFBR-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nnc(n1c1ccccc1)SCC(=O)O
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.083g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.385g/mol
Monoisotopic Mass:
341.083g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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