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Chemical ID: 7293528
Chemical ID:
7293528
Name [?]:
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-isopropyl-acetamide
SMILES [?]:
CC(C)NC(=O)CSc1nnc(n1C2CCCCC2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C19H24Cl2N4OS/c1-12(2)22-17(26)11-27-19-24-23-18(15-9-8-13(20)10-16(15)21)25(19)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,17,16,18,15,19,22,21,24,7,2,23,14,20,25,5,12,9,27,26,4,11,10,13,6,8/E:(1,2)(4,5)(6,7)/rA:27nCCCNCOCSCNNCNCCCCCCCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24Cl2N4OS |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4069 |
Area: | 640.288 |
Solvation: | -2.60027 |
Coulombic: | -35.0305 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.92 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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