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Chemical ID: 5126514
Chemical ID:
5126514
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)Cc4ccccc4
InChi [?]:
InChI=1/C23H22N4OS/c1-2-27-21(15-17-9-4-3-5-10-17)25-26-23(27)29-16-22(28)24-20-14-8-12-18-11-6-7-13-19(18)20/h3-14H,2,15-16H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,21,20,15,25,29,22,16,19,14,23,9,24,17,18,13,4,10,7,12,5,6,3,11,8/E:(4,5)(9,10)/rA:29nCCNCNNCSCCONCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6168 |
Area: | 637.848 |
Solvation: | -3.32944 |
Coulombic: | -34.6592 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.03 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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