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Chemical ID: 5421958
Chemical ID:
5421958
Name [?]:
N-(3-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)Br)c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H17BrN4O2S/c1-23-17(12-6-8-15(25-2)9-7-12)21-22-18(23)26-11-16(24)20-14-5-3-4-13(19)10-14/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,14,15,13,20,24,21,23,17,8,19,16,12,22,9,3,6,18,11,4,5,2,10,25,7/E:(6,7)(8,9)/rA:26nCNCNNCSCCONCCCCCCBrCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8519 |
Area: | 601.871 |
Solvation: | -4.1949 |
Coulombic: | -40.3377 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.24 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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