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Chemical ID: 7384915
Chemical ID:
7384915
Name [?]:
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2C(C)(C)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C23H28N4O2S/c1-6-27-21(16-10-9-11-17(14-16)29-5)25-26-22(27)30-15-20(28)24-19-13-8-7-12-18(19)23(2,3)4/h7-14H,6,15H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,30,2,16,15,25,24,26,17,14,28,9,23,27,18,13,10,4,7,19,12,5,6,3,11,29,8/E:(2,3,4)/rA:30nCCNCNNCSCCONCCCCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s4;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 58 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.34 |
Area: | 659.578 |
Solvation: | -4.14945 |
Coulombic: | -41.6705 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.47 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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