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Chemical ID: 6608299
Chemical ID:
6608299
Name [?]:
2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)NC(C)(C)C)c2ccc(cc2)OC
InChi [?]:
InChI=1/C18H26N4O2S/c1-12(2)22-16(13-7-9-14(24-6)10-8-13)20-21-17(22)25-11-15(23)19-18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,17,25,19,23,20,22,10,2,18,21,11,5,8,14,13,6,7,4,12,24,9/E:(1,2)(3,4,5)(7,8)(9,10)/rA:25nCCCNCNNCSCCONCCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s14;s14;s5;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0414 |
Area: | 587.611 |
Solvation: | -3.64884 |
Coulombic: | -40.8125 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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