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Chemical ID: 7402424
Chemical ID:
7402424
Name [?]:
3-(3-chlorophenyl)-5-(o-tolylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILES [?]:
Cc1ccccc1CSc2nnc(n2c3ccccc3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C22H18ClN3S/c1-16-8-5-6-9-18(16)15-27-22-25-24-21(17-10-7-11-19(23)14-17)26(22)20-12-3-2-4-13-20/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,4,5,23,3,6,22,24,16,20,26,8,2,21,7,25,15,13,10,27,12,11,14,9/E:(3,4)(12,13)/rA:27nCCCCCCCCSCNNCNCCCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3732 |
Area: | 595.348 |
Solvation: | -1.51056 |
Coulombic: | -17.6621 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.917 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.13 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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