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Chemical ID: 5305109
Chemical ID:
5305109
Name [?]:
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)COc3ccc(cc3)C)C
InChi [?]:
InChI=1/C23H28N4O2S/c1-5-18-9-7-8-17(4)22(18)24-21(28)15-30-23-26-25-20(27(23)6-2)14-29-19-12-10-16(3)11-13-19/h7-13H,5-6,14-15H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,29,30,2,19,5,6,4,25,27,24,28,21,12,26,7,3,23,17,10,8,14,9,16,15,18,11,22,13/E:(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.588 |
Area: | 677.722 |
Solvation: | -4.35502 |
Coulombic: | -40.9854 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.99 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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