3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

C17H22ClFN6O2 — CID 120826134

About 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 120826134) has the molecular formula C17H22ClFN6O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• PubChem CID: 120826134
• Molecular Formula: C17H22ClFN6O2
• Molecular Weight: 396.85 g/mol
• Exact Mass: 396.15
• IUPAC Name: 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(CN2CCC(c3nnc4n3CCNC4)CC2)c(F)c1
• InChI: InChI=1S/C17H21FN6O2.ClH/c18-15-9-14(24(25)26)2-1-13(15)11-22-6-3-12(4-7-22)17-21-20-16-10-19-5-8-23(16)17;/h1-2,9,12,19H,3-8,10-11H2;1H
• InChIKey: QAXHTUSZHHLAME-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.85
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The IUPAC name of 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (CID 120826134) is 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

What is the SMILES notation for 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The canonical SMILES for 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCC(c3nnc4n3CCNC4)CC2)c(F)c1.

What is the InChIKey of 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The InChIKey is QAXHTUSZHHLAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2.ClH/c18-15-9-14(24(25)26)2-1-13(15)11-22-6-3-12(4-7-22)17-21-20-16-10-19-5-8-23(16)17;/h1-2,9,12,19H,3-8,10-11H2;1H.

What are the key properties of 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 396.85 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 120826134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).