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

C12H19F2N3 — CID 134571267

IUPAC2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(F)(F)C1CCc2nc(C(C)(C)C)nn21
InChIInChI=1S/C12H19F2N3/c1-5-12(13,14)8-6-7-9-15-10(11(2,3)4)16-17(8)9/h8H,5-7H2,1-4H3
InChIKeyRKRPGDLVXNHERJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.11
Rot. Bonds2

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

2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571267) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571267
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCC(F)(F)C1CCc2nc(C(C)(C)C)nn21
InChIInChI=1S/C12H19F2N3/c1-5-12(13,14)8-6-7-9-15-10(11(2,3)4)16-17(8)9/h8H,5-7H2,1-4H3
InChIKeyRKRPGDLVXNHERJ-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.11
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-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 134571267) is 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCC(F)(F)C1CCc2nc(C(C)(C)C)nn21.
What is the InChIKey of 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is RKRPGDLVXNHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-5-12(13,14)8-6-7-9-15-10(11(2,3)4)16-17(8)9/h8H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-tert-butyl-5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 243.30 g/mol, XLogP of 3.11, 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-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).