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Chemical ID: 5545799
Chemical ID:
5545799
Name [?]:
4-chloro-N-[1-[4-ethyl-5-[(2-ethyl-6-methyl-phenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)C(C)NC(=O)c3ccc(cc3)Cl)C
InChi [?]:
InChI=1/C24H28ClN5O2S/c1-5-17-9-7-8-15(3)21(17)27-20(31)14-33-24-29-28-22(30(24)6-2)16(4)26-23(32)18-10-12-19(25)13-11-18/h7-13,16H,5-6,14H2,1-4H3,(H,26,32)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,20,33,22,2,19,5,6,4,27,31,28,30,12,7,21,3,26,29,10,8,17,24,14,32,23,9,16,15,18,11,25,13/E:(10,11)(12,13)/rA:33cCCCCCCCCNCOCSCNNCNCCCCNCOCCCCCCClC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28ClN5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9684 |
Area: | 749.343 |
Solvation: | -3.76514 |
Coulombic: | -55.8765 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.03 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.19 |
LogP (Chemaxon): | 3.37 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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