Chemical ID: 5677678

c1cc(c(cc1Cl)Cl)c2nnc(n2C3CCCCC3)SCC(=O)NC4CC4
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

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Descriptor Annotations

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