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N-[[4-(furan-2-ylmethyl)-5-(phenylmethylsulfanyl)-1,2,,4-triazol-3-yl

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摘 要: N-[[4-(furan-2-ylmethyl)-5-(phenylmethylsulfanyl)-1,2,,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline,Canonical SMILES: C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)CNC4=CC=CC(=C4)C(F)(F)F,InChI: InChI=1/C22H19F3N4OS/c23-22(24,,25)17-8-4-9-18(12-17)26-13-
[Synonyms]

[Structure]
 N-[[4-(furan-2-ylmethyl)-5-(phenylmethylsulfanyl)-1,2,,4-triazol-3-yl

[ Properties Computed from Structure]
Molecular Weight444.47267 [g/mol]
Molecular FormulaC22H19F3N4OS
XLogP6.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Exact Mass444.123167
MonoIsotopic Mass444.123167
Topological Polar Surface Area55.9
Heavy Atom Count31
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[[4-(furan-2-ylmethyl)-5-(phenylmethylsulfanyl)-1,2,
4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
Canonical SMILES: C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)CNC4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1/C22H19F3N4OS/c23-22(24,
25)17-8-4-9-18(12-17)26-13-20-27-28-21(29(20)14-19-10-5-11-30-19)31-15-
16-6-2-1-3-7-16/h1-12,26H,13-15H2

 
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