ChemDB: Chemical Search
Download
Chemical ID: 5572337
Chemical ID:
5572337
Name [?]:
N-(4-phenoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)n2cnnc2SCC(=O)Nc3ccc(cc3)Oc4ccccc4
InChi [?]:
InChI=1/C22H18N4O2S/c27-21(15-29-22-25-23-16-26(22)18-7-3-1-4-8-18)24-17-11-13-20(14-12-17)28-19-9-5-2-6-10-19/h1-14,16H,15H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,27,2,6,26,28,3,5,25,29,18,22,19,21,13,8,17,4,24,20,14,11,9,16,10,7,15,23,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCNCNNCSCCONCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7979 |
Area: | 631.24 |
Solvation: | -3.98312 |
Coulombic: | -40.6831 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.62 |
LogP (Chemaxon): | 3.84 |
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 |
---|