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Chemical ID: 6599527
Chemical ID:
6599527
Name [?]:
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridyl)-acetamide
SMILES [?]:
CCCCCCn1c(nnc1SCC(=O)Nc2c(cc(cn2)Cl)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H22Cl3N5OS/c1-2-3-4-5-10-29-20(14-6-8-15(22)9-7-14)27-28-21(29)31-13-18(30)26-19-17(24)11-16(23)12-25-19/h6-9,11-12H,2-5,10,13H2,1H3,(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,26,30,27,29,6,19,21,13,25,28,20,18,14,17,8,11,31,23,24,22,16,9,10,7,15,12/E:(6,7)(8,9)/rA:31nCCCCCCNCNNCSCCONCCCCCNClClCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s18;s8;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22Cl3N5OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4607 |
Area: | 759.755 |
Solvation: | -3.53316 |
Coulombic: | -39.7151 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.857 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.36 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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