Chemical ID: 3934062

c1ccc(cc1)Cn2c(nnc2SCC(=O)c3ccc(cc3)F)C4CC4
Chemical ID:
3934062
Name [?]:
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCC(=O)c3ccc(cc3)F)C4CC4
InChi [?]:
InChI=1/C20H18FN3OS/c21-17-10-8-15(9-11-17)18(25)13-26-20-23-22-19(16-6-7-16)24(20)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,25,26,18,22,19,21,7,14,4,17,24,20,15,9,12,23,10,11,8,16,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCNCNNCSCCOCCCCCCFCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18FN3OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6279
Area:579.104
Solvation:-3.84969
Coulombic:-25.2189
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:367.441
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.48
LogP (Chemaxon):3.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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