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

C11H7F5N3+ — CID 11152695

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CCC3)c(F)c1F
InChIInChI=1S/C11H7F5N3/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-3-1-2-5(18)17-19/h4H,1-3H2/q+1
InChIKeyVASMYZBMPCWVBE-UHFFFAOYSA-N
MW276.19 g/mol
LogP1.80
Rot. Bonds1

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

2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 11152695) has the molecular formula C11H7F5N3+ and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID11152695
Molecular FormulaC11H7F5N3+
Molecular Weight276.19 g/mol
Exact Mass276.06
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CCC3)c(F)c1F
InChIInChI=1S/C11H7F5N3/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-3-1-2-5(18)17-19/h4H,1-3H2/q+1
InChIKeyVASMYZBMPCWVBE-UHFFFAOYSA-N
XLogP1.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 11152695) is 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is Fc1c(F)c(F)c(-n2c[n+]3c(n2)CCC3)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is VASMYZBMPCWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N3/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-3-1-2-5(18)17-19/h4H,1-3H2/q+1.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 276.19 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 11152695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).