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Chemical ID: 5370745
Chemical ID:
5370745
Name [?]:
N-(4-bromophenyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H19BrN4O2S/c1-13-3-9-16(10-4-13)26-11-17-22-23-19(24(17)2)27-12-18(25)21-15-7-5-14(20)6-8-15/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,15,3,7,23,25,22,26,4,6,9,17,2,24,21,5,10,18,13,27,20,11,12,14,19,8,16/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCCCCCCCOCCNNCNCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6803 |
Area: | 641.119 |
Solvation: | -4.34771 |
Coulombic: | -40.5102 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.45 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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