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Chemical ID: 7527155
Chemical ID:
7527155
Name [?]:
ethyl 4-[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)COc3cc(cc(c3)C)C
InChi [?]:
InChI=1/C24H28N4O4S/c1-5-28-21(14-32-20-12-16(3)11-17(4)13-20)26-27-24(28)33-15-22(29)25-19-9-7-18(8-10-19)23(30)31-6-2/h7-13H,5-6,14-15H2,1-4H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,23,32,33,2,22,15,17,14,18,29,31,27,24,9,30,28,16,13,26,4,10,19,7,12,5,6,3,11,20,21,25,8/E:(3,4)(7,8)(9,10)(12,13)(16,17)/rA:33nCCNCNNCSCCONCCCCCCCOOCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s4;s24;s25;s26;d27;s28;d29;d26s30;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O4S |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 13.7323 |
Area: | 754.429 |
Solvation: | -5.12845 |
Coulombic: | -60.0416 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.87 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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