Chemical ID: 4789955

Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)OC
Chemical ID:
4789955
Name [?]:
2-[[4-allyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H21N3O2S/c1-4-13-24-20(17-7-5-15(2)6-8-17)22-23-21(24)27-14-19(25)16-9-11-18(26-3)12-10-16/h4-12H,1,13-14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:15,1,27,14,3,7,4,6,21,25,22,24,13,17,2,20,5,23,18,8,11,9,10,12,19,26,16/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCNNCNCCCSCCOCCCCCCOC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.373
Area:614.231
Solvation:-3.98283
Coulombic:-30.8389
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:379.476
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.08
LogP (Chemaxon):4.23

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Descriptor Annotations

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