1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one

C11H15F2N3O — CID 134577440

IUPAC1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C11H15F2N3O/c1-3-4-7(17)10-14-9-6-5-8(11(2,12)13)16(9)15-10/h8H,3-6H2,1-2H3
InChIKeyCZGSXFWAAHWNOG-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.40
Rot. Bonds4

About 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one

1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (PubChem CID 134577440) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
PubChem CID134577440
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C11H15F2N3O/c1-3-4-7(17)10-14-9-6-5-8(11(2,12)13)16(9)15-10/h8H,3-6H2,1-2H3
InChIKeyCZGSXFWAAHWNOG-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (CID 134577440) is 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is CCCC(=O)c1nc2n(n1)C(C(C)(F)F)CC2.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The InChIKey is CZGSXFWAAHWNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c1-3-4-7(17)10-14-9-6-5-8(11(2,12)13)16(9)15-10/h8H,3-6H2,1-2H3.
What are the key properties of 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one has a molecular weight of 243.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is sourced from PubChem (CID 134577440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).