ChemDB: Chemical Search
Download
Chemical ID: 5384415
Chemical ID:
5384415
Name [?]:
N-(3,4-dimethylphenyl)-2-[5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H25N5O3S/c1-14-5-6-17(11-15(14)2)24-20(28)12-19-25-26-22(27(19)3)31-13-21(29)23-16-7-9-18(30-4)10-8-16/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,8,18,31,3,4,25,29,26,28,6,12,20,2,7,24,5,27,13,10,21,16,23,9,14,15,17,11,22,30,19/E:(7,8)(9,10)/rA:31nCCCCCCCCNCOCCNNCNCSCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.363 |
Area: | 698.199 |
Solvation: | -6.09196 |
Coulombic: | -56.795 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.532 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.37 |
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 |
---|