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Chemical ID: 5520005
Chemical ID:
5520005
Name [?]:
2-[[4-allyl-5-(3-methyl-2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluoro-phenyl)-acetamide
SMILES [?]:
Cc1ccoc1c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3F)Br
InChi [?]:
InChI=1/C18H16BrFN4O2S/c1-3-7-24-17(16-11(2)6-8-26-16)22-23-18(24)27-10-15(25)21-14-5-4-12(19)9-13(14)20/h3-6,8-9H,1,7,10H2,2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:14,1,13,22,21,3,12,4,24,16,2,23,25,20,17,6,7,10,27,26,19,8,9,11,18,5,15/rA:27nCCCCOCCNNCNCCCSCCONCCCCCCFBr/rB:s1;s2;d3;s4;d2s5;s6;d7;s8;d9;s7s10;s11;s12;d13;s10;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrFN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4562 |
Area: | 604.348 |
Solvation: | -3.65254 |
Coulombic: | -46.2342 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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