Chemical ID: 5301063

CCOc1ccc(cc1)n2c(nnc2SCc3cc(ccc3C)C)c4ccc(cc4)C
Chemical ID:
5301063
Name [?]:
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(p-tolyl)-1,2,4-triazole
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCc3cc(ccc3C)C)c4ccc(cc4)C
InChi [?]:
InChI=1/C26H27N3OS/c1-5-30-24-14-12-23(13-15-24)29-25(21-10-7-18(2)8-11-21)27-28-26(29)31-17-22-16-19(3)6-9-20(22)4/h6-16H,5,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,24,23,2,20,27,29,21,26,30,6,8,5,9,18,16,28,19,22,25,17,7,4,11,14,12,13,10,3,15/E:(7,8)(10,11)(12,13)(14,15)/rA:31nCCOCCCCCCNCNNCSCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s19;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27N3OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:14.2434
Area:681.887
Solvation:-2.80375
Coulombic:-23.4991
Bond Count [?]
All:34
Single:23
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:429.578
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:8.72
LogP (Chemaxon):7.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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