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Chemical ID: 5296894
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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