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Chemical ID: 5301063
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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