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

C11H17F2N3 — CID 134571270

IUPAC2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C11H17F2N3/c1-10(2,3)9-14-8-6-5-7(11(4,12)13)16(8)15-9/h7H,5-6H2,1-4H3
InChIKeyASXPTLYKWGDVOS-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.72
Rot. Bonds1

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

2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571270) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571270
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)C(C(C)(F)F)CC2
InChIInChI=1S/C11H17F2N3/c1-10(2,3)9-14-8-6-5-7(11(4,12)13)16(8)15-9/h7H,5-6H2,1-4H3
InChIKeyASXPTLYKWGDVOS-UHFFFAOYSA-N
XLogP2.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.72
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-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 134571270) is 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(C)(C)c1nc2n(n1)C(C(C)(F)F)CC2.
What is the InChIKey of 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ASXPTLYKWGDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-10(2,3)9-14-8-6-5-7(11(4,12)13)16(8)15-9/h7H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-tert-butyl-5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 229.27 g/mol, XLogP of 2.72, 1 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-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).