Chemical ID: 5443790

Cc1c(cccc1Cl)n2c(nnc2SCc3ccc(cc3Cl)Cl)c4ccncc4
Chemical ID:
5443790
Name [?]:
4-[4-(3-chloro-2-methyl-phenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
Cc1c(cccc1Cl)n2c(nnc2SCc3ccc(cc3Cl)Cl)c4ccncc4
InChi [?]:
InChI=1/C21H15Cl3N4S/c1-13-17(23)3-2-4-19(13)28-20(14-7-9-25-10-8-14)26-27-21(28)29-12-15-5-6-16(22)11-18(15)24/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,17,18,25,29,26,28,20,15,2,24,16,19,7,21,3,10,13,23,8,22,27,11,12,9,14/E:(7,8)(9,10)/rA:29nCCCCCCCClNCNNCSCCCCCCCClClCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s19;s10;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15Cl3N4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:14.1505
Area:650.35
Solvation:-2.10825
Coulombic:-20.4589
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:461.795
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:7.91
LogP (Chemaxon):6.33

Name Annotations

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Descriptor Annotations

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