Chemical ID: 4459855

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccccc3)C
Chemical ID:
4459855
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccccc3)C
InChi [?]:
InChI=1/C22H26N4OS/c1-4-18-13-9-10-16(3)21(18)23-20(27)15-28-22-25-24-19(26(22)5-2)14-17-11-7-6-8-12-17/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,28,2,19,25,24,26,5,6,23,27,4,21,12,7,22,3,17,10,8,14,9,16,15,18,11,13/E:(7,8)(11,12)/rA:28nCCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;d23;s24;d25;d22s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.6269
Area:635.348
Solvation:-3.25685
Coulombic:-33.5895
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:394.534
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.68
LogP (Chemaxon):3.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue