ChemDB: Chemical Search
Download
Chemical ID: 7301378
Chemical ID:
7301378
Name [?]:
N-(2-isopropylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)OCc2[nH]c(nn2)SCC(=O)Nc3ccccc3C(C)C
InChi [?]:
InChI=1/C21H24N4O2S/c1-14(2)17-6-4-5-7-18(17)22-20(26)13-28-21-23-19(24-25-21)12-27-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:27,28,1,23,22,24,21,3,7,4,6,9,16,26,2,5,25,20,10,17,12,19,11,14,13,18,8,15/E:(1,2)(8,9)(10,11)/rA:28nCCCCCCCOCCNCNNSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4339 |
Area: | 652.501 |
Solvation: | -3.87866 |
Coulombic: | -46.0242 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.54 |
LogP (Chemaxon): | 3.55 |
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 |
---|