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21358-12-3

21358-12-3 structural image
Product Name: 4-ALLYL-5-BENZYL-4H-1,2,4-TRIAZOLE-3-THIOL
Formula: C12H13N3S
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CHEMICAL AND PHYSICAL PROPERTIES

Solubility 22.5 [ug/mL] (The mean of the results at pH 7.4)

COMPUTED DESCRIPTORS

Molecular Weight 231.32 g/mol
XLogP3 2.2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 4
Exact Mass 231.08301860 g/mol
Monoisotopic Mass 231.08301860 g/mol
Topological Polar Surface Area 59.7 Ų
Heavy Atom Count 16
Formal Charge 0
Complexity 305
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes