Chemical ID: 7402424

Cc1ccccc1CSc2nnc(n2c3ccccc3)c4cccc(c4)Cl
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

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Descriptor Annotations

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