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Chemical ID: 3934062
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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