Chemical ID: 4481133

Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Br
Chemical ID:
4481133
Name [?]:
2-[[4-allyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrN3OS/c1-3-12-24-19(16-6-4-14(2)5-7-16)22-23-20(24)26-13-18(25)15-8-10-17(21)11-9-15/h3-11H,1,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:15,1,14,3,7,4,6,21,25,22,24,13,17,2,20,5,23,18,8,11,26,9,10,12,19,16/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCNNCNCCCSCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrN3OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.5335
Area:607.326
Solvation:-2.64965
Coulombic:-24.4398
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:428.347
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.97
LogP (Chemaxon):5.28

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Descriptor Annotations

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