2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium

C13H11F5N3+ — CID 102361743

About 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium

2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium (PubChem CID 102361743) has the molecular formula C13H11F5N3+ and a molecular weight of 304.24 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium
• PubChem CID: 102361743
• Molecular Formula: C13H11F5N3+
• Molecular Weight: 304.24 g/mol
• Exact Mass: 304.09
• IUPAC Name: 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium
• SMILES: Fc1c(F)c(F)c(-n2c[n+]3c(n2)CCCCC3)c(F)c1F
• InChI: InChI=1S/C13H11F5N3/c14-8-9(15)11(17)13(12(18)10(8)16)21-6-20-5-3-1-2-4-7(20)19-21/h6H,1-5H2/q+1
• InChIKey: XDQCPZYNFQLPPV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.24
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium?

The IUPAC name of 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) is 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium.

What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium?

The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium is Fc1c(F)c(F)c(-n2c[n+]3c(n2)CCCCC3)c(F)c1F.

What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium?

The InChIKey is XDQCPZYNFQLPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N3/c14-8-9(15)11(17)13(12(18)10(8)16)21-6-20-5-3-1-2-4-7(20)19-21/h6H,1-5H2/q+1.

What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium?

2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium has a molecular weight of 304.24 g/mol, XLogP of 2.58, 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)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium is sourced from PubChem (CID 102361743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).