Chemical ID: 5296894

COc1ccc(cc1)n2c(nnc2SCc3cccc4c3cccc4)c5cccc(c5)OC
Chemical ID:
5296894
Name [?]:
3-(3-methoxyphenyl)-4-(4-methoxyphenyl)-5-(1-naphthylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3cccc4c3cccc4)c5cccc(c5)OC
InChi [?]:
InChI=1/C27H23N3O2S/c1-31-23-15-13-22(14-16-23)30-26(20-9-6-11-24(17-20)32-2)28-29-27(30)33-18-21-10-5-8-19-7-3-4-12-25(19)21/h3-17H,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,24,23,18,28,25,19,27,17,29,22,5,7,4,8,31,15,20,26,16,6,3,30,21,10,13,11,12,9,2,32,14/E:(13,14)(15,16)/rA:33nCOCCCCCCNCNNCSCCCCCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s10;s26;d27;s28;d29;d26s30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H23N3O2S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.6022
Area:683.947
Solvation:-4.49649
Coulombic:-30.6275
Bond Count [?]
All:37
Single:24
Double:13
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:453.557
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:8.16
LogP (Chemaxon):6.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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