ChemDB: Chemical Search
Download
Chemical ID: 5438927
Chemical ID:
5438927
Name [?]:
ethyl 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSc1nnc(n1C)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H14ClN3O2S/c1-3-19-11(18)8-20-13-16-15-12(17(13)2)9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,15,19,16,18,6,14,17,4,11,8,20,10,9,12,5,3,7/E:(4,5)(6,7)/rA:20nCCOCOCSCNNCNCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s11;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14ClN3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4471 |
Area: | 517.098 |
Solvation: | -2.48031 |
Coulombic: | -31.9549 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.788 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.54 |
LogP (Chemaxon): | 2.65 |
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 |
---|