| CAS Number | 893725-87-6 |
| Catalog Number | AG01A0P4 |
| Chemical Name | 2-{[4-(4-chlorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChI | InChI=1S/C15H11ClN4O2S/c16-11-3-5-12(6-4-11)20-14(10-2-1-7-17-8-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22) |
| InChI Key | OVNOIVGPZODTIJ-UHFFFAOYSA-N |
| MDL Number | MFCD07364267 |
| Molecular Formula | C15H11ClN4O2S |
| Molecular Weight | 346.7914 |
| SMILES | OC(CSC1N(C2=CC=C(Cl)C=C2)C(C2=CN=CC=C2)=NN=1)=O |
| Synonyms | 2-{[4-(4-chlorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
893725-87-6,
SBB040595,
STL227776,
ZINC36724671,
AKOS000268782,
MCULE-7440708613,
NE56992,
Z1431321788,
2-[4-(4-chlorophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-ylthio]acetic acid,
[4-(4-chlorophenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]acetic acid,
{[4-(4-chlorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid,
|
| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 346.789g/mol |
| Monoisotopic Mass | 346.029g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number