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Chemical ID: 4237078
Chemical ID:
4237078
Name [?]:
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-naphthyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc3ccccc3c2)c4ccc(cc4)N
InChi [?]:
InChI=1/C22H20N4OS/c1-2-26-21(16-9-11-19(23)12-10-16)24-25-22(26)28-14-20(27)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,19,14,13,23,27,24,26,21,9,15,22,20,12,25,10,4,7,28,5,6,3,11,8/E:(9,10)(11,12)/rA:28nCCNCNNCSCCOCCCCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2455 |
Area: | 614.703 |
Solvation: | -3.12207 |
Coulombic: | -39.2756 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.487 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.99 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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