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4-[4-(phenylmethyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]pheno

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摘 要: 4-[4-(phenylmethyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]phenol,Canonical SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC3=CC=CC=C3)C4=CC=C(C=C4)O,InChI: InChI=1/C22H19N3OS/c26-20-13-11-19(12-14-20)21-23-24-22(27-16-18-9-5-2-,6-10-18)25(21)15-17-7-3-1-4-
[Synonyms]

[Structure]
 4-[4-(phenylmethyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]pheno

[ Properties Computed from Structure]
Molecular Weight373.47076 [g/mol]
Molecular FormulaC22H19N3OS
XLogP6.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count3
Exact Mass373.124883
MonoIsotopic Mass373.124883
Topological Polar Surface Area50.9
Heavy Atom Count27
Formal Charge0
Complexity431
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: 4-[4-(phenylmethyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]phenol
Canonical SMILES: C1=CC=C(C=C1)CN2C(=NN=C2SCC3=CC=CC=C3)C4=CC=C(C=C4)O
InChI: InChI=1/C22H19N3OS/c26-20-13-11-19(12-14-20)21-23-24-22(27-16-18-9-5-2-
6-10-18)25(21)15-17-7-3-1-4-8-17/h1-14,26H,15-16H2

 
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