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Chemical ID: 5157528
Chemical ID:
5157528
Name [?]:
N-(5-chloro-2-methyl-phenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCc1ccc(cc1)OCc2nnc(n2CC)SCC(=O)Nc3cc(ccc3C)Cl
InChi [?]:
InChI=1/C22H25ClN4O2S/c1-4-16-7-10-18(11-8-16)29-13-20-25-26-22(27(20)5-2)30-14-21(28)24-19-12-17(23)9-6-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,17,29,2,16,27,4,8,26,5,7,24,10,19,28,3,25,6,23,11,20,14,30,22,12,13,15,21,9,18/E:(7,8)(10,11)/rA:30nCCCCCCCCOCCNNCNCCSCCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;s14;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.422 |
Area: | 705.892 |
Solvation: | -4.22532 |
Coulombic: | -41.4681 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.978 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.38 |
LogP (Chemaxon): | 4.33 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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