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ST5057300 4-[(2-bromophenyl)methylideneamino]-5-(4-methylphenyl)-2H-1,

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摘 要:ST5057300 4-[(2-bromophenyl)methylideneamino]-5-(4-methylphenyl)-2H-1,2,,4-triazole-3-thione,Canonical SMILES: CC1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=CC=CC=C3Br,InChI: InChI=1/C16H13BrN4S/c1-11-6-8-12(9-7-11)15-19-20-16(22)21(15)18-10-13-4-,2-3-5-14(13)17/h
[Synonyms]
ST5057300
[Structure]
ST5057300 4-[(2-bromophenyl)methylideneamino]-5-(4-methylphenyl)-2H-1,

[ Properties Computed from Structure]
Molecular Weight373.27022 [g/mol]
Molecular FormulaC16H13BrN4S
XLogP5.7
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count2
Exact Mass372.00443
MonoIsotopic Mass372.00443
Topological Polar Surface Area40
Heavy Atom Count22
Formal Charge0
Complexity471
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[(2-bromophenyl)methylideneamino]-5-(4-methylphenyl)-2H-1,2,
4-triazole-3-thione
Canonical SMILES: CC1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=CC=CC=C3Br
InChI: InChI=1/C16H13BrN4S/c1-11-6-8-12(9-7-11)15-19-20-16(22)21(15)18-10-13-4-
2-3-5-14(13)17/h2-10H,1H3,(H,20,22)/f/h20H

 
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