Chemical ID: 7405251

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)c4cccc(c4)Cl
Chemical ID:
7405251
Name [?]:
3-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H20ClN3OS/c1-16-9-11-20(12-10-16)27-22(18-6-4-7-19(24)14-18)25-26-23(27)29-15-17-5-3-8-21(13-17)28-2/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,17,25,16,24,26,18,3,7,4,6,20,28,14,2,15,23,27,5,19,9,12,29,10,11,8,21,13/E:(9,10)(11,12)/rA:29nCCCCCCCNCNNCSCCCCCCCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3OS
All Atoms:49
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.2989
Area:647.656
Solvation:-2.89247
Coulombic:-23.8358
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:421.943
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:8.04
LogP (Chemaxon):6.35

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Descriptor Annotations

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