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(2S)-2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]s

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摘 要: (2S)-2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]sulfanyl]propanoic acid,Canonical SMILES: CC(C(=O)O)SC1=NN=C(N1C2=CC(=CC=C2)Cl)C3=CC=CC=C3OC,Isomeric SMILES: C[C@@H](C(=O)O)SC1=NN=C(N1C2=CC(=CC=C2)Cl)C3=CC=CC=C3OC,InChI: InChI=1/
[Synonyms]

[Structure]
 (2S)-2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,,4-triazol-3-yl]s

[ Properties Computed from Structure]
Molecular Weight389.85594 [g/mol]
Molecular FormulaC18H16ClN3O3S
XLogP5.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass389.06009
MonoIsotopic Mass389.06009
Topological Polar Surface Area77.2
Heavy Atom Count26
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[[4-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,
4-triazol-3-yl]sulfanyl]propanoic acid
Canonical SMILES: CC(C(=O)O)SC1=NN=C(N1C2=CC(=CC=C2)Cl)C3=CC=CC=C3OC
Isomeric SMILES: C[C@@H](C(=O)O)SC1=NN=C(N1C2=CC(=CC=C2)Cl)C3=CC=CC=C3OC
InChI: InChI=1/C18H16ClN3O3S/c1-11(17(23)24)26-18-21-20-16(14-8-3-4-9-15(14)25-
2)22(18)13-7-5-6-12(19)10-13/h3-11H,1-2H3,(H,23,24)/t11-/m0/s1/f/h23H

 
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