N-((1,1'-Biphenyl)-4-ylmethylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
Basic information
- CAS
303095-47-8- Standard SMILES
Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2)cc1- InChIKey
ODDZBALTIPAXCP-LDADJPATSA-N- Molecular formula
- C17H16N4
- Average molar mass
- 276.34 g/mol
- Monoisotopic mass
- 276.13749653
Names & identifiers
- Preferred name
- N-((1,1'-Biphenyl)-4-ylmethylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
- IUPAC
- (E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-phenylphenyl)methanimine
- English name
- (1Z)-1-{[1,1'-biphenyl]-4-yl}-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimine
- Molecular formula
- C17H16N4
- Molecular weight
- 276.34
Names & synonyms
303095-47-8N-([1,1'-Biphenyl]-4-ylmethylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amineN-((1,1'-Biphenyl)-4-ylmethylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amineRefChem:822709683-936-8N-(4-biphenylylmethylene)-3,5-dimethyl-4H-1,2,4-triazol-4-amineSMR000141224MLS000533786CHEMBL3198972CCG-3932AKOS001613896BIM-0044021.P001
Show more names
(1Z)-1-{[1,1'-biphenyl]-4-yl}-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimine
ST50177365(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-phenylphenyl)methanimine4-[(1E)-2-(4-phenylphenyl)-1-azavinyl]-3,5-dimethyl-1,2,4-triazoleN-[(E)-[1,1'-biphenyl]-4-ylmethylidene]-3,5-dimethyl-4H-1,2,4-triazol-4-amine
Database identifiers
- CAS
303095-47-8- PubChem CID
- 5347605
- ChEMBL
CHEMBL3198972- EC Number
- 683-936-8
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 485.667 · 485.667±38.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.133 · 1.133±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.395 · 4.395±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H315-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H315-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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