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Chemical ID: 5126715
Chemical ID:
5126715
Name [?]:
3-(2-bromophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3ccccc3Cl)c4ccccc4Br
InChi [?]:
InChI=1/C21H15BrClN3S/c22-18-12-6-5-11-17(18)20-24-25-21(26(20)16-9-2-1-3-10-16)27-14-15-8-4-7-13-19(15)23/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,23,24,17,15,3,5,22,25,18,13,14,4,21,26,19,8,11,27,20,9,10,7,12/E:(2,3)(9,10)/rA:27nCCCCCCNCNNCSCCCCCCCClCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s8;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15BrClN3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4899 |
Area: | 603.519 |
Solvation: | -1.59806 |
Coulombic: | -17.7145 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.787 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.49 |
LogP (Chemaxon): | 6.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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