Chemical ID: 7318339

COc1ccccc1c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Br
Chemical ID:
7318339
Name [?]:
2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)-ethanone
SMILES [?]:
COc1ccccc1c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrN3O2S/c1-3-12-24-19(16-6-4-5-7-18(16)26-2)22-23-20(24)27-13-17(25)14-8-10-15(21)11-9-14/h3-11H,1,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:16,1,15,6,5,7,4,22,26,23,25,14,18,21,24,8,19,3,9,12,27,10,11,13,20,2,17/E:(8,9)(10,11)/rA:27nCOCCCCCCCNNCNCCCSCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrN3O2S
All Atoms:45
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.1054
Area:619.916
Solvation:-4.39247
Coulombic:-30.6062
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:444.346
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.45
LogP (Chemaxon):4.56

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Descriptor Annotations

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