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Chemical ID: 3954237
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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