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Chemical ID: 6443917
Chemical ID:
6443917
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)Cc3ccccc3
InChi [?]:
InChI=1/C19H19ClN4OS/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)26-13-18(25)21-16-10-8-15(20)9-11-16/h3-11H,2,12-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,15,17,14,18,20,9,21,16,13,4,10,7,19,12,5,6,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCNCNNCSCCONCCCCCCClCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2835 |
Area: | 617.007 |
Solvation: | -3.14164 |
Coulombic: | -33.747 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.39 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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