ChemDB: Chemical Search
Download
Chemical ID: 4511583
Chemical ID:
4511583
Name [?]:
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILES [?]:
CCn1c(nnc1SCCC(=O)O)Cc2ccccc2
InChi [?]:
InChI=1/C14H17N3O2S/c1-2-17-12(10-11-6-4-3-5-7-11)15-16-14(17)20-9-8-13(18)19/h3-7H,2,8-10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,16,20,10,9,14,15,4,11,7,5,6,3,12,13,8/E:(4,5)(6,7)(18,19)/rA:20nCCNCNNCSCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s11;s4;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69985 |
Area: | 503.465 |
Solvation: | -2.88678 |
Coulombic: | -38.4959 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.77 |
LogP (Chemaxon): | 2.21 |
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 |
---|