Chemical ID: 5296588

COc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4ccco4
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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