(5-Pyridin-4-yl-4H-1,2,4-triazol-3-yl)acetic acid hydrate
Basic information
- CAS
1349719-18-1- Standard SMILES
O.O=C(O)Cc1nc(-c2ccncc2)n[nH]1- InChIKey
YACBRNVYXNSKDZ-UHFFFAOYSA-N- Molecular formula
- C9H10N4O3
- Average molar mass
- 222.2 g/mol
- Monoisotopic mass
- 222.07529019
Names & identifiers
- Preferred name
- (5-Pyridin-4-yl-4H-1,2,4-triazol-3-yl)acetic acid hydrate
- IUPAC
- 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid;hydrate
Names & synonyms
1349719-18-1(5-Pyridin-4-yl-4H-1,2,4-triazol-3-yl)acetic acid hydrateRefChem:404187890-061-72-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)acetic acid hydrate[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetic acid hydrateMFCD20441466[3-(4-PYRIDINYL)-1H-1,2,4-TRIAZOL-5-YL]ACETIC ACID2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid;hydrate2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)aceticacidhydrateAKOS027426380BS-40987
Show more names
F3610732-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]acetic acid;hydrate2-[3-(Pyridin-4-yl)-1H-1,2,4-triazol-5 -yl]acetic acid hydrate
Database identifiers
- CAS
1349719-18-1- PubChem CID
- 56604166
- EC Number
- 890-061-7
Properties
Computed structural properties
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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