ChemDB: Chemical Search
Download
Chemical ID: 5373807
Chemical ID:
5373807
Name [?]:
N-[2-[5-[(3-chloro-4-fluoro-phenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)CCNC(=O)c3ccccc3F
InChi [?]:
InChI=1/C20H18ClF2N5O2S/c1-28-17(8-9-24-19(30)13-4-2-3-5-15(13)22)26-27-20(28)31-11-18(29)25-12-6-7-16(23)14(21)10-12/h2-7,10H,8-9,11H2,1H3,(H,24,30)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,29,13,14,20,21,17,8,12,25,16,30,15,3,9,23,6,18,31,19,22,11,4,5,2,10,24,7/rA:31nCNCNNCSCCONCCCCCCClFCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF2N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8448 |
Area: | 694.869 |
Solvation: | -6.52689 |
Coulombic: | -59.3582 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.905 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 2.92 |
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 |
---|