2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C13H22FN3 — CID 134571309

IUPAC2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(C)(F)C1CCc2nc(C(C)(C)C)nn21
InChIInChI=1S/C13H22FN3/c1-6-13(5,14)9-7-8-10-15-11(12(2,3)4)16-17(9)10/h9H,6-8H2,1-5H3
InChIKeyIPKFACWABOECBA-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.20
Rot. Bonds2

About 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571309) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571309
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(C)(F)C1CCc2nc(C(C)(C)C)nn21
InChIInChI=1S/C13H22FN3/c1-6-13(5,14)9-7-8-10-15-11(12(2,3)4)16-17(9)10/h9H,6-8H2,1-5H3
InChIKeyIPKFACWABOECBA-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 134571309) is 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCC(C)(F)C1CCc2nc(C(C)(C)C)nn21.
What is the InChIKey of 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is IPKFACWABOECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3/c1-6-13(5,14)9-7-8-10-15-11(12(2,3)4)16-17(9)10/h9H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 239.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-fluorobutan-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).