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Chemical ID: 7264205
Chemical ID:
7264205
Name [?]:
2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C3CCCCC3
InChi [?]:
InChI=1/C21H28N4OS/c1-3-14-25-20(17-8-6-5-7-9-17)23-24-21(25)27-15-19(26)22-18-12-10-16(4-2)11-13-18/h3,10-13,17H,1,4-9,14-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,2,25,24,26,23,27,4,8,5,7,19,12,3,22,6,10,17,14,9,16,15,18,11,13/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCCC/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;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4OS |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1173 |
Area: | 636.368 |
Solvation: | -2.79187 |
Coulombic: | -34.9525 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.24 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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