Chemical ID: 3954237

Cn1c(nnc1SCC(=O)NC2CCCCC2)c3ccc4c(c3)OCO4
Chemical ID:
3954237
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)NC2CCCCC2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-22-17(12-7-8-14-15(9-12)25-11-24-14)20-21-18(22)26-10-16(23)19-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,19,20,23,8,25,18,12,21,22,9,3,6,11,4,5,2,10,26,24,7/E:(3,4)(5,6)/rA:26nCNCNNCSCCONCCCCCCCCCCCCOCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s3;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:10.5913
Area:586.267
Solvation:-4.06537
Coulombic:-49.3462
Bond Count [?]
All:29
Single:23
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:374.458
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.55
LogP (Chemaxon):2.41

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Descriptor Annotations

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