Chemical ID: 3945495

CCn1c(nnc1SCCN2CCCCC2)COc3cccc4c3cccc4
Chemical ID:
3945495
Name [?]:
1-[2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILES [?]:
CCn1c(nnc1SCCN2CCCCC2)COc3cccc4c3cccc4
InChi [?]:
InChI=1/C22H28N4OS/c1-2-26-21(17-27-20-12-8-10-18-9-4-5-11-19(18)20)23-24-22(26)28-16-15-25-13-6-3-7-14-25/h4-5,8-12H,2-3,6-7,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,27,26,13,15,21,28,22,25,20,12,16,10,9,17,23,24,19,4,7,5,6,11,3,18,8/E:(6,7)(13,14)/rA:28nCCNCNNCSCCNCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s4;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.7584
Area:638.426
Solvation:-3.20227
Coulombic:-27.5372
Bond Count [?]
All:31
Single:24
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:396.55
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.08
LogP (Chemaxon):3.82

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