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832150-80-8 | 1H-1,2,4-Triazole, 3-(2-bromophenyl)-5-(propylthio)-
CAS No: 832150-80-8 Catalog No: AG004UM1 MDL No:
Product Description
Catalog Number:
AG004UM1
Chemical Name:
1H-1,2,4-Triazole, 3-(2-bromophenyl)-5-(propylthio)-
CAS Number:
832150-80-8
Molecular Formula:
C11H12BrN3S
Molecular Weight:
298.2021
IUPAC Name:
5-(2-bromophenyl)-3-propylsulfanyl-1H-1,2,4-triazole
InChI:
InChI=1S/C11H12BrN3S/c1-2-7-16-11-13-10(14-15-11)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,14,15)
InChI Key:
KXKYPSVZZHWEKR-UHFFFAOYSA-N
SMILES:
CCCSc1[nH]nc(n1)c1ccccc1Br
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.994g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.202g/mol
Monoisotopic Mass:
296.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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