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

C11H15F2N3O2 — CID 134607493

IUPACethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2
InChIInChI=1S/C11H15F2N3O2/c1-3-11(12,13)7-5-6-8-14-9(15-16(7)8)10(17)18-4-2/h7H,3-6H2,1-2H3
InChIKeyREFRPFOLPVCWIH-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.99
Rot. Bonds4

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

ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 134607493) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID134607493
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nameethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2
InChIInChI=1S/C11H15F2N3O2/c1-3-11(12,13)7-5-6-8-14-9(15-16(7)8)10(17)18-4-2/h7H,3-6H2,1-2H3
InChIKeyREFRPFOLPVCWIH-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 134607493) is ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2.
What is the InChIKey of ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is REFRPFOLPVCWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-3-11(12,13)7-5-6-8-14-9(15-16(7)8)10(17)18-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 134607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).