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Chemical ID: 4465754
Chemical ID:
4465754
Name [?]:
N-(4-bromo-2-fluoro-phenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2F)Br)COc3ccccc3Cl
InChi [?]:
InChI=1/C19H17BrClFN4O2S/c1-2-26-17(10-28-16-6-4-3-5-13(16)21)24-25-19(26)29-11-18(27)23-15-8-7-12(20)9-14(15)22/h3-9H,2,10-11H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,15,14,17,21,9,16,28,18,13,23,4,10,7,20,29,19,12,5,6,3,11,22,8/rA:29nCCNCNNCSCCONCCCCCCFBrCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrClFN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9163 |
Area: | 669.369 |
Solvation: | -4.81789 |
Coulombic: | -45.154 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.785 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.22 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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