ChemDB: Chemical Search
Download
Chemical ID: 4475306
Chemical ID:
4475306
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILES [?]:
CCn1c(nnc1SCc2ccccc2C#N)c3ccccc3
InChi [?]:
InChI=1/C18H16N4S/c1-2-22-17(14-8-4-3-5-9-14)20-21-18(22)23-13-16-11-7-6-10-15(16)12-19/h3-11H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,13,12,19,23,14,11,16,9,18,15,10,4,7,17,5,6,3,8/E:(4,5)(8,9)/rA:23nCCNCNNCSCCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;t16;s4;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.486 |
Area: | 535.235 |
Solvation: | -1.89489 |
Coulombic: | -19.4261 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 320.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.65 |
LogP (Chemaxon): | 4.36 |
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 |
---|