Basic information
- CAS
955858-40-9- Standard SMILES
COc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S- InChIKey
NXTMOTYZHUYKLO-UHFFFAOYSA-N- Molecular formula
- C16H13N5O2S
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.07899585
Overview
3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is a member of triazoles.
Names & identifiers
- Preferred name
- 3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thioneMLS000769411SMR0004341415-(5-Furan-2-yl-2H-pyrazol-3-yl)-4-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol5-(3-(furan-2-yl)-1H-pyrazol-5-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol5-[3-(furan-2-yl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiolZINC00553198955858-40-9cid_950682CHEMBL1441847BDBM47822
Show more names
CHEBI:120734DTXSID601326283HMS2786O09STK551471AKOS005478929Q272088703-[5-(2-furyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione5-[5-(Furan-2-yl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
955858-40-9- PubChem CID
- 950682
- DTXSID
DTXSID601326283
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 517
Experimental & physicochemical properties
Solubility33.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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