Basic information
- CAS
90996-98-8- Standard SMILES
CCCCCN.CCCCCn1[nH]nc(C(=O)OC)c1=O- InChIKey
OHLBHRCDFBKDQK-UHFFFAOYSA-N- Molecular formula
- C14H28N4O3
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.21614077
Names & identifiers
- Preferred name
- methyl 5-oxo-1-pentyl-2H-triazole-4-carboxylate; pentan-1-amine
- IUPAC
- methyl 5-oxo-1-pentyl-2H-triazole-4-carboxylate;pentan-1-amine
Names & synonyms
90996-98-8methyl 5-oxo-1-pentyl-2H-triazole-4-carboxylate; pentan-1-amineNSC360325DTXSID50320487NSC-360325Methyl 5-oxo-1-pentyl-2,5-dihydro-1H-1,2,3-triazole-4-carboxylate--pentan-1-amine (1/1)
Database identifiers
- CAS
90996-98-8- PubChem CID
- 338345
- DTXSID
DTXSID50320487
Properties
Computed structural properties
- Topological polar surface area
- 97 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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