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Chemical ID: 5551083
Chemical ID:
5551083
Name [?]:
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc4c3cccc4)C5CC5
InChi [?]:
InChI=1/C23H20N4OS/c28-21(24-20-12-6-8-16-7-4-5-11-19(16)20)15-29-23-26-25-22(17-13-14-17)27(23)18-9-2-1-3-10-18/h1-12,17H,13-15H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,24,19,26,20,3,5,23,18,28,29,13,21,27,4,22,17,14,8,11,16,9,10,7,15,12/E:(2,3)(9,10)(13,14)/rA:29nCCCCCCNCNNCSCCONCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s8;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7995 |
Area: | 631.405 |
Solvation: | -2.98562 |
Coulombic: | -34.4167 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.497 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.85 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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