4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
Basic information
- CAS
714948-84-2- Standard SMILES
S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccccc1- InChIKey
NKSCAPIRAWUWPL-FPQBULDBSA-N- Molecular formula
- C20H16N6S
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.11571571
Names & identifiers
- Preferred name
- 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
- IUPAC
- 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
Names & synonyms
4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione714948-84-2MLS000762676CHEMBL3199160DTXSID301333693STL053991AKOS005706934AKOS032393071SMR000438128ST504268294-((1E,3E)-4-phenyl-1-azabuta-1,3-dienyl)-5-(3-phenylpyrazol-5-yl)-1,2,4-triaz ole-3-thiol4-[(E)-3-Phenyl-prop-2-en-(E)-ylideneamino]-5-(5-phenyl-2H-pyrazol-3-yl)-4H-[1,2,4]triazole-3-thiol
Show more names
4-{(E)-[(2E)-3-Phenylprop-2-en-1-ylidene]amino}-5-(3-phenyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-{[(1E,2E)-3-phenylprop-2-en-1-ylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol5-(3-phenyl-1H-pyrazol-5-yl)-4-((E)-((E)-3-phenylallylidene)amino)-4H-1,2,4-triazole-3-thiol
Database identifiers
- CAS
714948-84-2- PubChem CID
- 6891709
- DTXSID
DTXSID301333693- ChEMBL
CHEMBL3199160
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 604
Experimental & physicochemical properties
Solubility6.2 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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