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Chemical ID: 4460516
Chemical ID:
4460516
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluoro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)Cc3ccccc3
InChi [?]:
InChI=1/C19H18ClFN4OS/c1-2-25-17(10-13-6-4-3-5-7-13)23-24-19(25)27-12-18(26)22-14-8-9-16(21)15(20)11-14/h3-9,11H,2,10,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,23,27,14,15,21,18,9,22,13,17,16,4,10,7,19,20,12,5,6,3,11,8/E:(4,5)(6,7)/rA:27nCCNCNNCSCCONCCCCCCClFCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClFN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5816 |
Area: | 622.429 |
Solvation: | -3.97914 |
Coulombic: | -36.6858 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.89 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.55 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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