2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C12H9F5N3+ — CID 102361742

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CCCC3)c(F)c1F
InChIInChI=1S/C12H9F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-5-19-4-2-1-3-6(19)18-20/h5H,1-4H2/q+1
InChIKeyZBLGXHIFMRVODT-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.19
Rot. Bonds1

About 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium

2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 102361742) has the molecular formula C12H9F5N3+ and a molecular weight of 290.22 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
PubChem CID102361742
Molecular FormulaC12H9F5N3+
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CCCC3)c(F)c1F
InChIInChI=1S/C12H9F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-5-19-4-2-1-3-6(19)18-20/h5H,1-4H2/q+1
InChIKeyZBLGXHIFMRVODT-UHFFFAOYSA-N
XLogP2.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.19
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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Related Compounds

6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate
CID 11152694
CID 11152695
CID 11152695
(S)-5-Isopropyl-2-(perfluorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium
CID 71698089
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101484252
(5R,7R)-7-Fluoro-5-isopropyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-C][1,2,4]triazol-2-ium tetrafluoroborate
CID 44239674
(5R,7R)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 44239675
(5R,7S)-5-tert-butyl-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101569344
(5R)-5-[(2S)-butan-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101952747
(5R,7S)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101959232
2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102361741
2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium
CID 102361743
(5S)-5-butan-2-yl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 127256028

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 102361742) is 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium is Fc1c(F)c(F)c(-n2c[n+]3c(n2)CCCC3)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The InChIKey is ZBLGXHIFMRVODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-5-19-4-2-1-3-6(19)18-20/h5H,1-4H2/q+1.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
2-(2,3,4,5,6-pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 290.22 g/mol, XLogP of 2.19, 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 102361742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).