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832150-89-7 | Acetic acid, [[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]-, butyl ester
CAS No: 832150-89-7 Catalog No: AG004ULZ MDL No:
Product Description
Catalog Number:
AG004ULZ
Chemical Name:
Acetic acid, [[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]-, butyl ester
CAS Number:
832150-89-7
Molecular Formula:
C14H16BrN3O2S
Molecular Weight:
370.2647
IUPAC Name:
butyl 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
InChI:
InChI=1S/C14H16BrN3O2S/c1-2-3-8-20-12(19)9-21-14-16-13(17-18-14)10-6-4-5-7-11(10)15/h4-7H,2-3,8-9H2,1H3,(H,16,17,18)
InChI Key:
WQWDEGPYOFNYGO-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CSc1n[nH]c(n1)c1ccccc1Br
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.015g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.265g/mol
Monoisotopic Mass:
369.015g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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