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Chemical ID: 5544470
Chemical ID:
5544470
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2nc(cs2)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H16ClN5OS2/c1-3-22-14(11-4-6-12(17)7-5-11)20-21-16(22)25-9-13(23)19-15-18-10(2)8-24-15/h4-8H,3,9H2,1-2H3,(H,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,18,2,20,24,21,23,16,9,15,19,22,10,4,13,7,25,14,12,5,6,3,11,17,8/E:(4,5)(6,7)/rA:25nCCNCNNCSCCONCNCCSCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s4;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16ClN5OS2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9159 |
Area: | 606.437 |
Solvation: | -3.24506 |
Coulombic: | -38.5059 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.916 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.7 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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