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Chemical ID: 5407192
Chemical ID:
5407192
Name [?]:
N-(4-fluorophenyl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21FN4O2S/c1-13(2)25-19(14-4-10-17(27-3)11-5-14)23-24-20(25)28-12-18(26)22-16-8-6-15(21)7-9-16/h4-11,13H,12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,28,22,26,16,18,15,19,23,25,10,2,21,17,14,24,11,5,8,20,13,6,7,4,12,27,9/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28nCCCNCNNCSCCONCCCCCCFCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s5;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5037 |
Area: | 616.906 |
Solvation: | -4.91899 |
Coulombic: | -43.9889 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.49 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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