3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
Basic information
- CAS
743444-21-5- Standard SMILES
Nc1cccc(-c2nnc3n2CCCCC3)c1- InChIKey
WDFYWYRBKLWXFA-UHFFFAOYSA-N- Molecular formula
- C13H16N4
- Average molar mass
- 228.29 g/mol
- Monoisotopic mass
- 228.13749653
Names & identifiers
- Preferred name
- 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
- IUPAC
- 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
- English name
- 3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-phenylamine
- Molecular formula
- C13H16N4
- Molecular weight
- 228.29
Names & synonyms
743444-21-53-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}anilineDTXSID203665743-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)aniline3-(5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL)ANILINERefChem:274980DTXCID30317613823-840-73-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilineMFCD052631163-(6,7,8,9-Tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)anilineMLS001011019
Show more names
3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-phenylamineBenzenamine, 3-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)-
CHEMBL1370344HMS2715M04TEB44421AKOS000122209SMR000352977SY132185CS-0218944EN300-02530
Database identifiers
- CAS
743444-21-5- PubChem CID
- 2113244
- DTXSID
DTXSID20366574- ChEMBL
CHEMBL1370344- EC Number
- 823-840-7
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 488.7 · 488.7±47.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- HS Code
- 2933998090 · 2933998090
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
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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