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Chemical ID: 4137263
Chemical ID:
4137263
Name [?]:
2-[[4-(4-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)-acetamide
SMILES [?]:
c1cc(ccc1n2c(nnc2SCC(=O)Nc3cc(cc(c3)Cl)Cl)c4ccncc4)Cl
InChi [?]:
InChI=1/C21H14Cl3N5OS/c22-14-1-3-18(4-2-14)29-20(13-5-7-25-8-6-13)27-28-21(29)31-12-19(30)26-17-10-15(23)9-16(24)11-17/h1-11H,12H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,26,30,27,29,20,18,22,13,25,3,19,21,17,6,14,8,11,31,24,23,28,16,9,10,7,15,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(23,24)/rA:31nCCCCCCNCNNCSCCONCCCCCCClClCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s19;s8;s25;d26;s27;d28;d25s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl3N5OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1979 |
Area: | 709.329 |
Solvation: | -3.53533 |
Coulombic: | -38.2522 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 490.793 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.71 |
LogP (Chemaxon): | 4.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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