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Chemical ID: 5353040
Chemical ID:
5353040
Name [?]:
2-[(5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-naphthyl)acetamide
SMILES [?]:
c1ccc(cc1)Cc2[nH]c(nn2)SCC(=O)Nc3ccc4ccccc4c3
InChi [?]:
InChI=1/C21H18N4OS/c26-20(22-18-11-10-16-8-4-5-9-17(16)13-18)14-27-21-23-19(24-25-21)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,22,26)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,20,19,7,27,14,4,21,26,18,8,15,10,17,9,12,11,16,13/E:(2,3)(6,7)/rA:27nCCCCCCCCNCNNSCCONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d8s11;s10;s13;s14;d15;s15;s17;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7629 |
Area: | 607.984 |
Solvation: | -3.43674 |
Coulombic: | -38.3065 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.3 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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