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87992-31-2 | Benzoic acid, 2-[[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]thio]-
CAS No: 87992-31-2 Catalog No: AG004L5Y MDL No:
Product Description
Catalog Number:
AG004L5Y
Chemical Name:
Benzoic acid, 2-[[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]thio]-
CAS Number:
87992-31-2
Molecular Formula:
C16H10FN3O2S
Molecular Weight:
327.3329
IUPAC Name:
2-[[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]benzoic acid
InChI:
InChI=1S/C16H10FN3O2S/c17-11-7-5-10(6-8-11)13-9-18-20-16(19-13)23-14-4-2-1-3-12(14)15(21)22/h1-9H,(H,21,22)
InChI Key:
GNLZQUUYFQBQLP-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)c1cnnc(n1)Sc1ccccc1C(=O)O
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.048g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.333g/mol
Monoisotopic Mass:
327.048g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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