| CAS Number | 1256164-24-5 |
| Catalog Number | AG01BCZE |
| Chemical Name | 5-[(phenylsulfanyl)methyl]-1H-1,2,3-triazole |
| IUPAC Name | 4-(phenylsulfanylmethyl)-2H-triazole |
| InChI | InChI=1S/C9H9N3S/c1-2-4-9(5-3-1)13-7-8-6-10-12-11-8/h1-6H,7H2,(H,10,11,12) |
| InChI Key | IEHAAJNQHNAQBA-UHFFFAOYSA-N |
| MDL Number | MFCD23133169 |
| Molecular Formula | C9H9N3S |
| Molecular Weight | 191.2529 |
| SMILES | C(C1NN=NC=1)SC1=CC=CC=C1 |
| Synonyms | 5-[(phenylsulfanyl)methyl]-1H-1,2,3-triazole,
1256164-24-5,
4-((phenylthio)methyl)-1H-1,2,3-triazole,
CHEMBL2148098,
SCHEMBL17964546,
ZINC95562019,
AKOS026340180,
MCULE-7924793149,
NE52670,
4-(Phenylthiomethyl)-1H-1,2,3-triazole,
4-[(phenylsulfanyl)methyl]-1H-1,2,3-triazole,
Z1823910317,
|
| Complexity | 148 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.252g/mol |
| Monoisotopic Mass | 191.052g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number