| CAS Number | 872319-73-8 |
| Catalog Number | AG019OL1(AGN-PC-0LWT97) |
| Chemical Name | 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C15H12N4O2S/c20-15(21)12-8-4-5-9-13(12)22-10-14-16-17-18-19(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21) |
| InChI Key | ZKMNYYRQCYUFRP-UHFFFAOYSA-N |
| MDL Number | MFCD07339364 |
| Molecular Formula | C15H12N4O2S |
| Molecular Weight | 312.3464 |
| SMILES | OC(C1=C(SCC2N(C3=CC=CC=C3)N=NN=2)C=CC=C1)=O |
| Synonyms | 872319-73-8,
2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid,
2-{[(1-phenyl-1H-tetrazol-5-yl)methyl]thio}benzoic acid,
AC1OFJSL,
AC1Q72MH,
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoic Acid,
CTK7I9096,
ZINC4218243,
AKOS005203405,
MCULE-8268224403,
NE32656,
EN300-14348,
Z99600494,
CID7130697,
2-([(1-phenyl-1h-tetrazol-5-yl)methyl]thio)benzoic acid,
|
| Complexity | 379 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.347g/mol |
| Monoisotopic Mass | 312.068g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number