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2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,,4-triazol-3-yl]sulfany

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摘 要: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide,Canonical SMILES: C1=CC=C(C=C1)CCCNC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)OC(F)F,InChI: InChI=1/C20H21F2N5O2S/c21-19(22)29-16-10-8-15(9-11-16)18-25-26-20(27
[Synonyms]

[Structure]
 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,,4-triazol-3-yl]sulfany

[ Properties Computed from Structure]
Molecular Weight433.474846 [g/mol]
Molecular FormulaC20H21F2N5O2S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count10
Tautomer Count2
Exact Mass433.138402
MonoIsotopic Mass433.138402
Topological Polar Surface Area95.1
Heavy Atom Count30
Formal Charge0
Complexity519
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: 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,
4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
Canonical SMILES: C1=CC=C(C=C1)CCCNC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1/C20H21F2N5O2S/c21-19(22)29-16-10-8-15(9-11-16)18-25-26-20(27(18)
23)30-13-17(28)24-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,19H,4,7,12-13,
23H2,(H,24,28)/f/h24H

 
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