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Chemical ID: 5396898
Chemical ID:
5396898
Name [?]:
2-[5-[(2,4-dichlorophenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)-acetamide
SMILES [?]:
CCc1ccccc1NC(=O)Cc2nnc(n2CC)SCC(=O)Nc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H23Cl2N5O2S/c1-3-14-7-5-6-8-17(14)25-20(30)12-19-27-28-22(29(19)4-2)32-13-21(31)26-18-10-9-15(23)11-16(18)24/h5-11H,3-4,12-13H2,1-2H3,(H,25,30)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,5,6,4,7,27,26,29,12,21,3,28,30,8,25,13,10,22,16,32,31,9,24,14,15,17,11,23,20/rA:32nCCCCCCCCNCOCCNNCNCCSCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s18;s16;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23Cl2N5O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9891 |
Area: | 734.977 |
Solvation: | -4.38532 |
Coulombic: | -52.2369 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 492.422 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.73 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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