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7747-19-5 | 1H-1,2,4-Triazole, 3-(methylthio)-5-phenyl-
CAS No: 7747-19-5 Catalog No: AG0053DD MDL No:
Product Description
Catalog Number:
AG0053DD
Chemical Name:
1H-1,2,4-Triazole, 3-(methylthio)-5-phenyl-
CAS Number:
7747-19-5
Molecular Formula:
C9H9N3S
Molecular Weight:
191.2529
IUPAC Name:
3-methylsulfanyl-5-phenyl-1H-1,2,4-triazole
InChI:
InChI=1S/C9H9N3S/c1-13-9-10-8(11-12-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)
InChI Key:
HKFUGORCXQUEIS-UHFFFAOYSA-N
SMILES:
CSc1nc([nH]n1)c1ccccc1
Properties
Complexity:
159
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:
2
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Nucleosides 5(15): synthesis of novel 1,2,4-triazolo[3,4-c]-1,2,4-triazole nucleosides. | Nucleosides, nucleotides & nucleic acids 20091101 |
| Preparation of 5-aryl-3-alkylthio-l,2,4-triazoles and corresponding sulfones with antiinflammatory-analgesic activity. | Bioorganic & medicinal chemistry 20070215 |
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