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Chemical ID: 3954260
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
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Experimental Annotations
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Descriptor Annotations
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