ChemDB: Chemical Search
Download
Chemical ID: 3932826
Chemical ID:
3932826
Name [?]:
2-[[4-(2-chlorophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc(c(c1)n2c(nnc2SCC(=O)N)c3cccnc3)Cl
InChi [?]:
InChI=1/C15H12ClN5OS/c16-11-5-1-2-6-12(11)21-14(10-4-3-7-18-8-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)
InChi Info:
AuxInfo=1/1/N:2,1,19,18,3,6,20,22,13,17,4,5,14,8,11,23,16,21,9,10,7,15,12/rA:23nCCCCCCNCNNCSCCONCCCCNCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s8;s17;d18;s19;d20;d17s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73932 |
Area: | 518.69 |
Solvation: | -3.22792 |
Coulombic: | -42.5129 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.808 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.38 |
LogP (Chemaxon): | 1.51 |
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 |
---|