2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
Basic information
- CAS
1042521-80-1- Standard SMILES
CC(C)C(N)c1nc(-c2ncn[nH]2)no1- InChIKey
SZOWEFTYJJMKOA-UHFFFAOYSA-N- Molecular formula
- C8H12N6O
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.10725903
Names & identifiers
- Preferred name
- 2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
- IUPAC
- 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
- English name
- 2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
- Molecular formula
- C8H12N6O
- Molecular weight
- 208.22
Names & synonyms
1042521-80-12-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine1-(3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amineCHEMBL3453163CHEMBL3831169SRB52180AKOS009228383CS-0223540EN300-115738Z14947680051,2,4-Oxadiazole-5-methanamine, α-(1-methylethyl)-3-(1H-1,2,4-triazol-5-yl)-
Database identifiers
- CAS
1042521-80-1- PubChem CID
- 43102003
- ChEMBL
CHEMBL3453163、CHEMBL3831169- EC Number
- 175-434-8
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Boiling point
- 419.2 · 419.2±47.0 °C(Predicted)
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- pka
- 6.38 · 6.38±0.20(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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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
Suppliers
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Related reactions
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Compound notes
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