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Chemical ID: 5301208
Chemical ID:
5301208
Name [?]:
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)c3cccc(c3)OC)C
InChi [?]:
InChI=1/C22H26N4O2S/c1-5-16-10-7-9-15(3)20(16)23-19(27)14-29-22-25-24-21(26(22)6-2)17-11-8-12-18(13-17)28-4/h7-13H,5-6,14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,29,28,2,19,5,23,6,4,22,24,26,12,7,3,21,25,10,8,17,14,9,16,15,18,11,27,13/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;d22;s23;d24;d21s25;s25;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9543 |
Area: | 643.142 |
Solvation: | -4.12431 |
Coulombic: | -40.8755 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.78 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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