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Chemical ID: 5443790
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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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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