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Chemical ID: 4791515
Chemical ID:
4791515
Name [?]:
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(m-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C23H19Cl2N3OS/c1-15-5-3-6-16(13-15)22-26-27-23(28(22)17-9-11-18(29-2)12-10-17)30-14-19-20(24)7-4-8-21(19)25/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,26,3,5,25,27,14,18,15,17,7,22,2,6,13,16,23,24,28,8,11,30,29,9,10,12,19,21/E:(7,8)(9,10)(11,12)(20,21)(24,25)/rA:30nCCCCCCCCNNCNCCCCCCOCSCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19Cl2N3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6525 |
Area: | 659.375 |
Solvation: | -2.83183 |
Coulombic: | -23.9141 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 456.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.66 |
LogP (Chemaxon): | 6.87 |
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.
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