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ZINC00937015,ST5206622, 2-[3-amino-5-[2-[(4-fluorophenyl)amino]-2-oxoe

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摘 要:ZINC00937015,ST5206622, 2-[3-amino-5-[2-[(4-fluorophenyl)amino]-2-oxoethyl]sulfanyl-1,2,,4-triazol-4-yl]-N-(4-fluorophenyl)acetamide,Canonical SMILES: C1=CC(=CC=C1NC(=O)CN2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)F)N)F,InChI: InChI=1/C18H16F2N6O2S/c19-11-1-5-13(
[Synonyms]
ZINC00937015
ST5206622

[Structure]
ZINC00937015,ST5206622, 2-[3-amino-5-[2-[(4-fluorophenyl)amino]-2-oxoe

[ Properties Computed from Structure]
Molecular Weight418.420446 [g/mol]
Molecular FormulaC18H16F2N6O2S
XLogP3.3
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count7
Tautomer Count8
Exact Mass418.102351
MonoIsotopic Mass418.102351
Topological Polar Surface Area115
Heavy Atom Count29
Formal Charge0
Complexity559
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-[3-amino-5-[2-[(4-fluorophenyl)amino]-2-oxoethyl]sulfanyl-1,2,
4-triazol-4-yl]-N-(4-fluorophenyl)acetamide
Canonical SMILES: C1=CC(=CC=C1NC(=O)CN2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)F)N)F
InChI: InChI=1/C18H16F2N6O2S/c19-11-1-5-13(6-2-11)22-15(27)9-26-17(21)24-25-18
(26)29-10-16(28)23-14-7-3-12(20)4-8-14/h1-8H,9-10H2,(H2,21,24)(H,22,
27)(H,23,28)/f/h22-23H,21H2

 
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