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Chemical ID: 5819747
Chemical ID:
5819747
Name [?]:
3-[2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoic acid
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)O)c3ccc(cc3)C
InChi [?]:
InChI=1/C20H20N4O3S/c1-3-24-18(14-9-7-13(2)8-10-14)22-23-20(24)28-12-17(25)21-16-6-4-5-15(11-16)19(26)27/h4-11H,3,12H2,1-2H3,(H,21,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,2,15,16,14,24,26,23,27,18,9,25,22,17,13,10,4,19,7,12,5,6,3,11,20,21,8/E:(7,8)(9,10)(26,27)/rA:28nCCNCNNCSCCONCCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9627 |
Area: | 628.936 |
Solvation: | -3.76069 |
Coulombic: | -61.0126 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.01 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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