Chemical ID: 3954260

CCn1c(nnc1SCC(=O)N2CCCC2)Cc3ccc4c(c3)OCO4
Chemical ID:
3954260
Name [?]:
2-[[5-(benzo[1,3]dioxol-5-ylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-2-22-16(10-13-5-6-14-15(9-13)25-12-24-14)19-20-18(22)26-11-17(23)21-7-3-4-8-21/h5-6,9H,2-4,7-8,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,19,20,13,16,23,17,9,25,18,21,22,4,10,7,5,6,12,3,11,26,24,8/E:(3,4)(7,8)/rA:26nCCNCNNCSCCONCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s4;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N4O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.2801
Area:593.783
Solvation:-4.5645
Coulombic:-43.2692
Bond Count [?]
All:29
Single:23
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:374.458
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.6
LogP (Chemaxon):1.57

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