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Chemical ID: 7289235
Chemical ID:
7289235
Name [?]:
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(C)Cc2ccc(cc2)OC)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H22Cl2N4O2S/c1-4-27-20(17-10-7-15(22)11-18(17)23)24-25-21(27)30-13-19(28)26(2)12-14-5-8-16(29-3)9-6-14/h5-11H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,22,2,16,20,25,17,19,24,27,14,9,15,26,18,23,28,10,4,7,30,29,5,6,12,3,11,21,8/E:(5,6)(8,9)/rA:30nCCNCNNCSCCONCCCCCCCCOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s4;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22Cl2N4O2S |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8817 |
Area: | 693.437 |
Solvation: | -4.45421 |
Coulombic: | -37.2723 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.4 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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