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Chemical ID: 6141123
Chemical ID:
6141123
Name [?]:
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccccc2)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C21H23N3O4S/c1-5-24-20(15-11-17(26-2)19(28-4)18(12-15)27-3)22-23-21(24)29-13-16(25)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,29,27,2,15,14,16,13,17,23,19,9,12,18,10,22,20,21,4,7,5,6,3,11,24,28,26,8/E:(2,3)(7,8)(9,10)(11,12)(17,18)(26,27)/rA:29nCCNCNNCSCCOCCCCCCCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s4;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71931 |
Area: | 633.638 |
Solvation: | -7.12164 |
Coulombic: | -42.4361 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 413.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.88 |
LogP (Chemaxon): | 2.86 |
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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