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Chemical ID: 5440477
Chemical ID:
5440477
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H19FN4O2S/c1-3-11-25-19(14-7-9-17(27-2)10-8-14)23-24-20(25)28-13-18(26)22-16-6-4-5-15(21)12-16/h3-10,12H,1,11,13H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:16,1,15,24,25,23,5,7,4,8,14,27,18,6,26,22,3,19,9,12,28,21,10,11,13,20,2,17/E:(7,8)(9,10)/rA:28nCOCCCCCCCNNCNCCCSCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2996 |
Area: | 614.999 |
Solvation: | -5.07534 |
Coulombic: | -45.3479 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.22 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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