ChemDB: Chemical Search
Download
Chemical ID: 3855417
Chemical ID:
3855417
Name [?]:
N-(4-chlorophenyl)-2-[[4-cyclohexyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1cc(ccc1NC(=O)CSc2nnc(n2C3CCCCC3)c4ccncc4)Cl
InChi [?]:
InChI=1/C21H22ClN5OS/c22-16-6-8-17(9-7-16)24-19(28)14-29-21-26-25-20(15-10-12-23-13-11-15)27(21)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:20,19,21,18,22,2,4,1,5,24,28,25,27,10,23,3,6,17,8,15,12,29,26,7,14,13,16,9,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCNCOCSCNNCNCCCCCCCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;d24;s25;d26;d23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN5OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8336 |
Area: | 648.63 |
Solvation: | -3.38214 |
Coulombic: | -38.2396 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.951 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.73 |
LogP (Chemaxon): | 4.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|