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Chemical ID: 6446568
Chemical ID:
6446568
Name [?]:
2-[[5-(4-chlorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2CC(C)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H25ClN4OS/c1-14(2)12-27-21(17-6-8-18(23)9-7-17)25-26-22(27)29-13-20(28)24-19-10-5-15(3)11-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:21,22,1,8,3,24,28,25,27,4,7,19,12,20,2,6,23,26,5,10,17,14,29,9,16,15,18,11,13/E:(1,2)(6,7)(8,9)/rA:29nCCCCCCCCNCOCSCNNCNCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s20;s17;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7677 |
Area: | 664.625 |
Solvation: | -2.84794 |
Coulombic: | -35.1481 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.979 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.89 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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