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

C12H17F2N3O — CID 135136308

IUPAC1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2
InChIInChI=1S/C12H17F2N3O/c1-3-5-8(18)11-15-10-7-6-9(17(10)16-11)12(13,14)4-2/h9H,3-7H2,1-2H3
InChIKeySIYINMYBDPYDSO-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.79
Rot. Bonds5

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

1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (PubChem CID 135136308) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
PubChem CID135136308
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2
InChIInChI=1S/C12H17F2N3O/c1-3-5-8(18)11-15-10-7-6-9(17(10)16-11)12(13,14)4-2/h9H,3-7H2,1-2H3
InChIKeySIYINMYBDPYDSO-UHFFFAOYSA-N
XLogP2.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.79
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-difluoropropyl)-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-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (CID 135136308) is 1-[5-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is CCCC(=O)c1nc2n(n1)C(C(F)(F)CC)CC2.
What is the InChIKey of 1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The InChIKey is SIYINMYBDPYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-3-5-8(18)11-15-10-7-6-9(17(10)16-11)12(13,14)4-2/h9H,3-7H2,1-2H3.
What are the key properties of 1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one has a molecular weight of 257.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is sourced from PubChem (CID 135136308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).