ChemDB: Chemical Search
Download
Chemical ID: 7338878
Chemical ID:
7338878
Name [?]:
4-[[2-[[5-(m-tolyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminomethyl]benzoic acid
SMILES [?]:
CCCn1c(nnc1SCC(=O)NCc2ccc(cc2)C(=O)O)c3cccc(c3)C
InChi [?]:
InChI=1/C22H24N4O3S/c1-3-11-26-20(18-6-4-5-15(2)12-18)24-25-22(26)30-14-19(27)23-13-16-7-9-17(10-8-16)21(28)29/h4-10,12H,3,11,13-14H2,1-2H3,(H,23,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,27,25,16,20,17,19,3,29,14,10,28,15,18,24,11,5,21,8,13,6,7,4,12,22,23,9/E:(7,8)(9,10)(28,29)/rA:30nCCCNCNNCSCCONCCCCCCCCOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O3S |
All Atoms: | 54 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5439 |
Area: | 687.594 |
Solvation: | -3.64594 |
Coulombic: | -62.935 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.517 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 3.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|