Basic information
- CAS
1284914-77-7- Standard SMILES
O=C(O)c1cnc(-c2ncn[nH]2)nc1C1CC1- InChIKey
LSEBMVBQPHBBBA-UHFFFAOYSA-N- Molecular formula
- C10H9N5O2
- Average molar mass
- 231.21 g/mol
- Monoisotopic mass
- 231.07562455
Names & identifiers
- Preferred name
- 4-cyclopropyl-2-(4H-1,2,4-triazol-3-yl)pyrimidine-5-carboxylic acid
- IUPAC
- 4-cyclopropyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-carboxylic acid
Names & synonyms
4-Cyclopropyl-2-(4H-1,2,4-triazol-3-yl)pyrimidine-5-carboxylic acid1284914-77-7RefChem:522409823-883-14-cyclopropyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-carboxylic acidJBC91477AKOS010969676CS-0236611EN300-17203954-Cyclopropyl-2-(4H-1,2,4-triazol-3-yl)pyrimidine-5-carboxylicacid
Database identifiers
- CAS
1284914-77-7- PubChem CID
- 61701860
- EC Number
- 823-883-1
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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