Chemical ID: 3873976

CCCCn1c(nnc1SCC(=O)NC2CCCC2)Cc3ccccc3
Chemical ID:
3873976
Name [?]:
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
CCCCn1c(nnc1SCC(=O)NC2CCCC2)Cc3ccccc3
InChi [?]:
InChI=1/C20H28N4OS/c1-2-3-13-24-18(14-16-9-5-4-6-10-16)22-23-20(24)26-15-19(25)21-17-11-7-8-12-17/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,23,25,17,18,22,26,16,19,4,20,11,21,15,6,12,9,14,7,8,5,13,10/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCNCNNCSCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s15s18;s6;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:13.0219
Area:633.307
Solvation:-2.81074
Coulombic:-34.4425
Bond Count [?]
All:28
Single:22
Double:6
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:372.529
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.39
LogP (Chemaxon):3.37

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