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Chemical ID: 4474830
Chemical ID:
4474830
Name [?]:
ethyl 4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OCC)Cc3ccccc3
InChi [?]:
InChI=1/C22H24N4O3S/c1-3-26-19(14-16-8-6-5-7-9-16)24-25-22(26)30-15-20(27)23-18-12-10-17(11-13-18)21(28)29-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,2,22,28,27,29,26,30,15,17,14,18,24,9,25,16,13,4,10,19,7,12,5,6,3,11,20,21,8/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCNCNNCSCCONCCCCCCCOOCCCCCCCCC/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;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1878 |
Area: | 687.706 |
Solvation: | -4.00489 |
Coulombic: | -52.82 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.12 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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