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ZINC03438816,T5502433, 2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3

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摘 要:ZINC03438816,T5502433, 2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide,Canonical SMILES: CCNC(=O)NC(=O)CSC1=NN=C(N1N)C2=CC=CC=C2F,InChI: InChI=1/C13H15FN6O2S/c1-2-16-12(22)17-10(21)7-23-13-19-18-11(20(13)15)8-
[Synonyms]
ZINC03438816
T5502433

[Structure]
ZINC03438816,T5502433, 2-[[4-amino-5-(2-fluorophenyl)-1,2,,4-triazol-3

[ Properties Computed from Structure]
Molecular Weight338.360603 [g/mol]
Molecular FormulaC13H15FN6O2S
XLogP1.7
H-Bond Donor3
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count5
Exact Mass338.096123
MonoIsotopic Mass338.096123
Topological Polar Surface Area115
Heavy Atom Count23
Formal Charge0
Complexity429
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-(2-fluorophenyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
Canonical SMILES: CCNC(=O)NC(=O)CSC1=NN=C(N1N)C2=CC=CC=C2F
InChI: InChI=1/C13H15FN6O2S/c1-2-16-12(22)17-10(21)7-23-13-19-18-11(20(13)15)8-
5-3-4-6-9(8)14/h3-6H,2,7,15H2,1H3,(H2,16,17,21,22)/f/h16-17H

 
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