ChemDB: Chemical Search
Download
Chemical ID: 4329549
Chemical ID:
4329549
Name [?]:
3-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
CCc1[nH]c(nn1)SCc2ccc(cc2)OC
InChi [?]:
InChI=1/C12H15N3OS/c1-3-11-13-12(15-14-11)17-8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,2,11,15,12,14,9,10,13,3,5,4,7,6,16,8/E:(4,5)(6,7)/rA:17nCCCNCNNSCCCCCCCOC/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.46852 |
Area: | 449.357 |
Solvation: | -2.7654 |
Coulombic: | -24.287 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 249.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.33 |
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 |
---|