ChemDB: Chemical Search
Download
Chemical ID: 5448293
Chemical ID:
5448293
Name [?]:
2-[5-[(2-fluorophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C20H20FN5O2S/c1-13-7-3-5-9-15(13)22-18(27)11-17-24-25-20(26(17)2)29-12-19(28)23-16-10-6-4-8-14(16)21/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,17,4,26,5,25,3,27,6,24,11,19,2,28,7,23,12,9,20,15,29,8,22,13,14,16,10,21,18/rA:29nCCCCCCCNCOCCNNCNCSCCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20FN5O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.875 |
Area: | 642.05 |
Solvation: | -5.17626 |
Coulombic: | -55.1721 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.47 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.76 |
LogP (Chemaxon): | 1.99 |
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 |
---|