Chemical ID: 3873841

CC1CCCN(C1)C(=O)CSc2nnc(n2CCCOC)c3ccccc3
Chemical ID:
3873841
Name [?]:
2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone
SMILES [?]:
CC1CCCN(C1)C(=O)CSc2nnc(n2CCCOC)c3ccccc3
InChi [?]:
InChI=1/C20H28N4O2S/c1-16-8-6-11-23(14-16)18(25)15-27-20-22-21-19(17-9-4-3-5-10-17)24(20)12-7-13-26-2/h3-5,9-10,16H,6-8,11-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,4,18,3,23,27,5,17,19,7,10,2,22,8,15,12,14,13,6,16,9,20,11/E:(4,5)(9,10)/rA:27cCCCCCNCCOCSCNNCNCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s15;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N4O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.5552
Area:635.035
Solvation:-4.32063
Coulombic:-37.4652
Bond Count [?]
All:29
Single:23
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:388.528
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.44
LogP (Chemaxon):2.4

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