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Chemical ID: 6444278
Chemical ID:
6444278
Name [?]:
ethyl 3-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)OCC)c3ccc(cc3)OC
InChi [?]:
InChI=1/C22H24N4O4S/c1-4-26-20(15-9-11-18(29-3)12-10-15)24-25-22(26)31-14-19(27)23-17-8-6-7-16(13-17)21(28)30-5-2/h6-13H,4-5,14H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,31,2,22,15,16,14,25,29,26,28,18,9,24,17,13,27,10,4,19,7,12,5,6,3,11,20,30,21,8/E:(9,10)(11,12)/rA:31nCCNCNNCSCCONCCCCCCCOOCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s4;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3347 |
Area: | 697.419 |
Solvation: | -5.10075 |
Coulombic: | -59.8985 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.23 |
LogP (Chemaxon): | 3.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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