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Chemical ID: 4458796
Chemical ID:
4458796
Name [?]:
N-(2-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)Cn1c(nnc1SCC(=O)Nc2ccccc2Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H20Cl2N4OS/c1-13(2)11-26-19(14-7-9-15(21)10-8-14)24-25-20(26)28-12-18(27)23-17-6-4-3-5-16(17)22/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,18,17,19,16,23,27,24,26,4,11,2,22,25,20,15,12,6,9,28,21,14,7,8,5,13,10/E:(1,2)(7,8)(9,10)/rA:28nCCCCNCNNCSCCONCCCCCCClCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s6;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20Cl2N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7086 |
Area: | 649.277 |
Solvation: | -2.52329 |
Coulombic: | -36.3321 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.85 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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