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Chemical ID: 5296588
Chemical ID:
5296588
Name [?]:
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4ccco4
InChi [?]:
InChI=1/C20H15Cl2N3O2S/c1-26-14-9-7-13(8-10-14)25-19(18-6-3-11-27-18)23-24-20(25)28-12-15-16(21)4-2-5-17(15)22/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,26,18,20,25,5,7,4,8,27,15,6,3,16,17,21,24,10,13,23,22,11,12,9,2,28,14/E:(4,5)(7,8)(9,10)(16,17)(21,22)/rA:28nCOCCCCCCNCNNCSCCCCCCCClClCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s17;s10;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15Cl2N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0389 |
Area: | 623.784 |
Solvation: | -3.55569 |
Coulombic: | -29.9417 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.93 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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