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Chemical ID: 4465019
Chemical ID:
4465019
Name [?]:
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H17BrN4OS2/c1-23-17(12-6-8-13(19)9-7-12)21-22-18(23)26-11-16(24)20-14-4-3-5-15(10-14)25-2/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,19,14,13,15,21,25,22,24,17,8,20,23,12,16,9,3,6,26,11,4,5,2,10,18,7/E:(6,7)(8,9)/rA:26nCNCNNCSCCONCCCCCCSCCCCCCCBr/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN4OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3244 |
Area: | 621.146 |
Solvation: | -3.20429 |
Coulombic: | -34.3609 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.07 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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