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Chemical ID: 5298619
Chemical ID:
5298619
Name [?]:
N-(4-bromo-2-methyl-phenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Br)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H20BrClN4O2S/c1-3-26-18(11-28-16-7-5-15(22)6-8-16)24-25-20(26)29-12-19(27)23-17-9-4-14(21)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,19,2,15,25,27,24,28,14,17,21,9,18,16,26,23,13,4,10,7,20,29,12,5,6,3,11,22,8/E:(5,6)(7,8)/rA:29nCCNCNNCSCCONCCCCCCCBrCOCCCCCCCl/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrClN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0131 |
Area: | 689.444 |
Solvation: | -4.22297 |
Coulombic: | -40.8737 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 495.821 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.28 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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