Basic information
- CAS
29214-50-4- Standard SMILES
Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1- InChIKey
AEALBFAUDNCOAC-UHFFFAOYSA-N- Molecular formula
- C14H12N4
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.1061964
Names & identifiers
- Preferred name
- 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
- IUPAC
- 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
- English name
- 4-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline
- Molecular formula
- C14H12N4
- Molecular weight
- 236.27
Names & synonyms
4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline29214-50-4MLS0007118314-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline4-(5-phenyl-4H-1,2,4-triazol-3-yl)anilineSMR0002815984-(3-phenyl-1H-1,2,4-triazol-5-yl)phenylaminecid_855888CHEMBL1458741BDBM49806HMS2643B09EBA21450
Show more names
4-(5-Phenyl-1H-[1,2,4]triazol-3-yl)-phenylamineBenzenamine, 4-(3-phenyl-1H-1,2,4-triazol-5-yl)-
MFCD18169924SBB045946STK858169AKOS000272142AKOS002675903AKOS005633438VS-11631DB-366792
Database identifiers
- CAS
29214-50-4- PubChem CID
- 855888
- ChEMBL
CHEMBL1458741- EC Number
- 172-921-7
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 506.7 · 506.7±52.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
PRINCETON[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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