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150536-01-9 | Acetic acid, 2-[[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 150536-01-9 Catalog No: AG001MPL MDL No:MFCD00269182
Product Description
Catalog Number:
AG001MPL
Chemical Name:
Acetic acid, 2-[[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
150536-01-9
Molecular Formula:
C12H12ClN3O2S
Molecular Weight:
297.7606
MDL Number:
MFCD00269182
IUPAC Name:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C12H12ClN3O2S/c1-2-16-11(8-3-5-9(13)6-4-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChI Key:
HJIJQWOTTRBUEW-UHFFFAOYSA-N
SMILES:
CCn1c(SCC(=O)O)nnc1c1ccc(cc1)Cl
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.034g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.757g/mol
Monoisotopic Mass:
297.034g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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