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Chemical ID: 6821868
Chemical ID:
6821868
Name [?]:
3-[(3-bromo-4-methoxy-phenyl)methylsulfanyl]-5-[(4-isopropoxyphenyl)methyl]-4-methyl-1,2,4-triazole
SMILES [?]:
CC(C)Oc1ccc(cc1)Cc2nnc(n2C)SCc3ccc(c(c3)Br)OC
InChi [?]:
InChI=1/C21H24BrN3O2S/c1-14(2)27-17-8-5-15(6-9-17)12-20-23-24-21(25(20)3)28-13-16-7-10-19(26-4)18(22)11-16/h5-11,14H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,17,28,7,9,21,6,10,22,25,11,19,2,8,20,5,24,23,12,15,26,13,14,16,27,4,18/E:(1,2)(5,6)(8,9)/rA:28nCCCOCCCCCCCCNNCNCSCCCCCCCBrOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s24;s23;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24BrN3O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9842 |
Area: | 657.059 |
Solvation: | -4.44227 |
Coulombic: | -28.259 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.83 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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