2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C8H11F2N3O — CID 123372469

IUPAC2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC(F)(F)Cn1nc2n(c1=O)CCC2
InChIInChI=1S/C8H11F2N3O/c1-8(9,10)5-13-7(14)12-4-2-3-6(12)11-13/h2-5H2,1H3
InChIKeyXPACJKMGMOGISH-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.65
Rot. Bonds2

About 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 123372469) has the molecular formula C8H11F2N3O and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID123372469
Molecular FormulaC8H11F2N3O
Molecular Weight203.19 g/mol
Exact Mass203.09
IUPAC Name2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC(F)(F)Cn1nc2n(c1=O)CCC2
InChIInChI=1S/C8H11F2N3O/c1-8(9,10)5-13-7(14)12-4-2-3-6(12)11-13/h2-5H2,1H3
InChIKeyXPACJKMGMOGISH-UHFFFAOYSA-N
XLogP0.65
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Related Compounds

4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite
CID 89164174
5-(2,2-Difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164675
4-Butan-2-yl-5-(2,2-difluoroethyl)-2-methyl-1,2,4-triazol-3-one
CID 178812654
4-cyclopentyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953660
2-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 20731879
2-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 21338159
2-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 57927147
ethane;2-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 177158802
2-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 177764318
2-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 178578300

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 123372469) is 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is CC(F)(F)Cn1nc2n(c1=O)CCC2.
What is the InChIKey of 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is XPACJKMGMOGISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O/c1-8(9,10)5-13-7(14)12-4-2-3-6(12)11-13/h2-5H2,1H3.
What are the key properties of 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 203.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 123372469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).