3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Basic information
- CAS
714947-13-4- Standard SMILES
S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccs1- InChIKey
VKVKLBBLGMJVQO-LICLKQGHSA-N- Molecular formula
- C16H12N6S2
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.05648676
Names & identifiers
- Preferred name
- 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Names & synonyms
3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione714947-13-4MLS000762716CHEMBL1966472DTXSID801333717REGID_FOR_CID_6869836STL057331AKOS005710041AKOS032393788SMR000438115ST504234434-((1E)-2-(2-thienyl)-1-azavinyl)-5-(3-phenylpyrazol-5-yl)-1,2,4-triazole-3-th iol
Show more names
(E)-5-(3-phenyl-1H-pyrazol-5-yl)-4-((thiophen-2-ylmethylene)amino)-4H-1,2,4-triazole-3-thiol5-(3-Phenyl-1H-pyrazol-5-yl)-4-{(E)-[(thiophen-2-yl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(5-phenyl-1H-pyrazol-3-yl)-4-{[(E)-thiophen-2-ylmethylidene]amino}-4H-1,2,4-triazole-3-thiol5-(5-Phenyl-2H-pyrazol-3-yl)-4-{[1-thiophen-2-yl-meth-(E)-ylidene]-amino}-4H-[1,2,4]triazole-3-thiol
Database identifiers
- CAS
714947-13-4- PubChem CID
- 6869836
- DTXSID
DTXSID801333717- ChEMBL
CHEMBL1966472
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 531
Experimental & physicochemical properties
Solubility0.9 [ug/mL] (The mean of the results at pH 7.4)
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