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MLS000041966,ZINC02448044,SMR000043271,ST5412349, 4-(furan-2-ylmethyl)

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摘 要:MLS000041966,ZINC02448044,SMR000043271,ST5412349, 4-(furan-2-ylmethyl)-3-(phenylmethylsulfanyl)-5-thiophen-2-yl-1,2,,4-triazole,Canonical SMILES: C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CS4,InChI: InChI=1/C18H15N3OS2/c1-2-6-14(7-3-1)13-24-18-20-19-
[Synonyms]
MLS000041966
ZINC02448044
SMR000043271
ST5412349

[Structure]
MLS000041966,ZINC02448044,SMR000043271,ST5412349, 4-(furan-2-ylmethyl)

[ Properties Computed from Structure]
Molecular Weight353.4612 [g/mol]
Molecular FormulaC18H15N3OS2
XLogP4.9
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass353.065653
MonoIsotopic Mass353.065653
Topological Polar Surface Area43.9
Heavy Atom Count24
Formal Charge0
Complexity395
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-(furan-2-ylmethyl)-3-(phenylmethylsulfanyl)-5-thiophen-2-yl-1,2,
4-triazole
Canonical SMILES: C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CS4
InChI: InChI=1/C18H15N3OS2/c1-2-6-14(7-3-1)13-24-18-20-19-17(16-9-5-11-23-16)21
(18)12-15-8-4-10-22-15/h1-11H,12-13H2

 
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