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Chemical ID: 5296115
Chemical ID:
5296115
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3
InChi [?]:
InChI=1/C22H24N4O2S/c1-3-14-26-20(15-28-19-8-6-5-7-9-19)24-25-22(26)29-16-21(27)23-18-12-10-17(4-2)11-13-18/h3,5-13H,1,4,14-16H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,20,2,27,26,28,25,29,4,8,5,7,19,22,12,3,6,24,17,10,14,9,16,15,18,11,23,13/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCNCOCSCNNCNCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3312 |
Area: | 669.616 |
Solvation: | -4.40925 |
Coulombic: | -42.9648 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.73 |
LogP (Chemaxon): | 4.39 |
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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