ChemDB: Chemical Search
Download
Chemical ID: 5455691
Chemical ID:
5455691
Name [?]:
N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)F)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C19H19FN4O2S/c1-24-17(10-13-6-8-16(26-2)9-7-13)22-23-19(24)27-12-18(25)21-15-5-3-4-14(20)11-15/h3-9,11H,10,12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,14,15,13,21,25,22,24,19,17,8,20,16,12,23,3,9,6,18,11,4,5,2,10,26,7/E:(6,7)(8,9)/rA:27nCNCNNCSCCONCCCCCCFCCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s3;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19FN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63357 |
Area: | 602.007 |
Solvation: | -5.4166 |
Coulombic: | -42.5311 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.42 |
LogP (Chemaxon): | 3.02 |
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 |
---|