1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
Basic information
- CAS
1193388-85-0- Standard SMILES
CN(C)C(=O)Cn1cc(C(=O)O)nn1- InChIKey
KPQKNPZQTZXPIY-UHFFFAOYSA-N- Molecular formula
- C7H10N4O3
- Average molar mass
- 198.18 g/mol
- Monoisotopic mass
- 198.07529019
Names & identifiers
- Preferred name
- 1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
- English name
- 1-[(Dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic Acid
- Molecular formula
- C7H10N4O3
- Molecular weight
- 198.18
Names & synonyms
1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid1193388-85-01-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acidTXB38885AKOS010299776EN300-52382G27423AB01004773-01Z7445932781-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylicacid1H-1,2,3-Triazole-4-carboxylic acid, 1-[2-(dimethylamino)-2-oxoethyl]-
Database identifiers
- CAS
1193388-85-0- PubChem CID
- 45792005
- EC Number
- 119-220-4
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Boiling point
- 445 · 445.0±51.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 3.23 · 3.23±0.50(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
Suppliers
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Related reactions
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Compound notes
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