ChemDB: Chemical Search
Download
Chemical ID: 4788813
Chemical ID:
4788813
Name [?]:
3-(2-chlorophenyl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccccc3Cl
InChi [?]:
InChI=1/C17H15ClN4O2S/c1-2-21-16(14-5-3-4-6-15(14)18)19-20-17(21)25-11-12-7-9-13(10-8-12)22(23)24/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,23,11,15,12,14,9,10,13,19,24,4,7,25,5,6,3,16,17,18,8/E:(7,8)(9,10)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.44744 |
Area: | 580.847 |
Solvation: | -7.07373 |
Coulombic: | -27.3706 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.845 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.32 |
LogP (Chemaxon): | 5.02 |
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 |
---|