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Chemical ID: 4789955
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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