ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C9H10F3N3O2 — CID 134571285

IUPACethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)7-13-6-4-3-5(9(10,11)12)15(6)14-7/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyKYSLPMNMQCOYOY-YFKPBYRVSA-N
MW249.19 g/mol
LogP1.50
Rot. Bonds2

About ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 134571285) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID134571285
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Nameethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)7-13-6-4-3-5(9(10,11)12)15(6)14-7/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyKYSLPMNMQCOYOY-YFKPBYRVSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 134571285) is ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is KYSLPMNMQCOYOY-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-17-8(16)7-13-6-4-3-5(9(10,11)12)15(6)14-7/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 134571285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).