Chemical ID: 5520005

Cc1ccoc1c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3F)Br
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

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