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Chemical ID: 3954258
Chemical ID:
3954258
Name [?]:
2-[[5-(benzo[1,3]dioxol-5-ylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CCCCC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H26N4O3S/c1-2-24-18(11-14-8-9-16-17(10-14)27-13-26-16)22-23-20(24)28-12-19(25)21-15-6-4-3-5-7-15/h8-10,15H,2-7,11-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,21,22,25,19,9,27,20,13,23,24,4,10,7,12,5,6,3,11,28,26,8/E:(4,5)(6,7)/rA:28nCCNCNNCSCCONCCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4243 |
Area: | 633.361 |
Solvation: | -4.40976 |
Coulombic: | -48.8365 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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