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Chemical ID: 6443767
Chemical ID:
6443767
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN4OS/c1-4-25-19(15-6-8-16(21)9-7-15)23-24-20(25)27-12-18(26)22-17-10-5-13(2)11-14(17)3/h5-11H,4,12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,19,2,15,22,26,23,25,14,17,9,16,18,21,24,13,10,4,7,27,12,5,6,3,11,8/E:(6,7)(8,9)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9858 |
Area: | 632.237 |
Solvation: | -2.82012 |
Coulombic: | -34.4728 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.926 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.24 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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