methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine
Basic information
- CAS
90997-06-1- Standard SMILES
COC(=O)c1n[nH]n(Cc2cccs2)c1=O.NCc1cccs1- InChIKey
IWYBKYHVWBYOEN-UHFFFAOYSA-N- Molecular formula
- C14H16N4O3S2
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.06638273
Names & identifiers
- Preferred name
- methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine
- IUPAC
- methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine
Names & synonyms
NSC36032990997-06-1DTXSID80320490NSC-360329Methyl 5-oxo-1-[(thiophen-2-yl)methyl]-2,5-dihydro-1H-1,2,3-triazole-4-carboxylate--1-(thiophen-2-yl)methanamine (1/1)
Database identifiers
- CAS
90997-06-1- PubChem CID
- 338353
- DTXSID
DTXSID80320490
Properties
Computed structural properties
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 401
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Related reactions
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Compound notes
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