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Chemical ID: 3954236
Chemical ID:
3954236
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)NC2CCCC2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H20N4O3S/c1-21-16(11-6-7-13-14(8-11)24-10-23-13)19-20-17(21)25-9-15(22)18-12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,18,19,22,8,24,17,12,20,21,9,3,6,11,4,5,2,10,25,23,7/E:(2,3)(4,5)/rA:25nCNCNNCSCCONCCCCCCCCCCCOCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s12s15;s3;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.171 |
Area: | 570.814 |
Solvation: | -4.09933 |
Coulombic: | -49.0169 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.98 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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