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Chemical ID: 5677678
Chemical ID:
5677678
Name [?]:
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
c1cc(c(cc1Cl)Cl)c2nnc(n2C3CCCCC3)SCC(=O)NC4CC4
InChi [?]:
InChI=1/C19H22Cl2N4OS/c20-12-6-9-15(16(21)10-12)18-23-24-19(25(18)14-4-2-1-3-5-14)27-11-17(26)22-13-7-8-13/h6,9-10,13-14H,1-5,7-8,11H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:17,16,18,15,19,1,26,27,2,5,21,6,25,14,3,4,22,9,12,7,8,24,10,11,13,23,20/E:(2,3)(4,5)(7,8)/rA:27nCCCCCCClClCNNCNCCCCCCSCCONCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;d22;s22;s24;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22Cl2N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3225 |
Area: | 640.387 |
Solvation: | -2.68716 |
Coulombic: | -34.7347 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.58 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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