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832150-87-5 | Acetic acid, [[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]-, ethyl ester
CAS No: 832150-87-5 Catalog No: AG004Z3R MDL No:
Product Description
Catalog Number:
AG004Z3R
Chemical Name:
Acetic acid, [[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]-, ethyl ester
CAS Number:
832150-87-5
Molecular Formula:
C12H12BrN3O2S
Molecular Weight:
342.2116
IUPAC Name:
ethyl 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
InChI:
InChI=1S/C12H12BrN3O2S/c1-2-18-10(17)7-19-12-14-11(15-16-12)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,14,15,16)
InChI Key:
YNMNVDDHFSTGMF-UHFFFAOYSA-N
SMILES:
CCOC(=O)CSc1n[nH]c(n1)c1ccccc1Br
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.983g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
342.211g/mol
Monoisotopic Mass:
340.983g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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