4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
Basic information
- CAS
714940-55-3- Standard SMILES
COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1OC- InChIKey
SIXRKWYQNDFFSK-LZYBPNLTSA-N- Molecular formula
- C15H16N6O2S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.10554495
Names & identifiers
- Preferred name
- 4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
- IUPAC
- 4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
Names & synonyms
MLS000762714SMR0004381114-{[1-(2,3-Dimethoxy-phenyl)-meth-(E)-ylidene]-amino}-5-(5-methyl-2H-pyrazol-3-yl)-4H-[1,2,4]triazole-3 -thiol4-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione714940-55-3CHEMBL3191988BDBM80265cid_1401376DTXSID301326058STL040481AKOS005693964AKOS032392599
Show more names
(E)-4-((2,3-dimethoxybenzylidene)amino)-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol4-[(2,3-dimethoxybenzylidene)amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione4-{(E)-[(2,3-Dimethoxyphenyl)methylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-{[(E)-(2,3-dimethoxyphenyl)methylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
Database identifiers
- CAS
714940-55-3- PubChem CID
- 6869779
- DTXSID
DTXSID301326058- ChEMBL
CHEMBL3191988
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 528
Experimental & physicochemical properties
Solubility26.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…