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Chemical ID: 7520463
Chemical ID:
7520463
Name [?]:
N-(3-bromophenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)Br)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21BrN4O2S/c1-3-25-18(11-14-7-9-17(27-2)10-8-14)23-24-20(25)28-13-19(26)22-16-6-4-5-15(21)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,15,16,14,22,26,23,25,20,18,9,21,17,13,24,4,10,7,19,12,5,6,3,11,27,8/E:(7,8)(9,10)/rA:28nCCNCNNCSCCONCCCCCCBrCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN4O2S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.7491 |
Area: | 650.82 |
Solvation: | -4.52138 |
Coulombic: | -39.6286 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.48 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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