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Chemical ID: 4459855
Chemical ID:
4459855
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccccc3)C
InChi [?]:
InChI=1/C22H26N4OS/c1-4-18-13-9-10-16(3)21(18)23-20(27)15-28-22-25-24-19(26(22)5-2)14-17-11-7-6-8-12-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,28,2,19,25,24,26,5,6,23,27,4,21,12,7,22,3,17,10,8,14,9,16,15,18,11,13/E:(7,8)(11,12)/rA:28nCCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;d23;s24;d25;d22s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6269 |
Area: | 635.348 |
Solvation: | -3.25685 |
Coulombic: | -33.5895 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.68 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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