3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine

C15H16FN5 — CID 64580759

About 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine

3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 64580759) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
• PubChem CID: 64580759
• Molecular Formula: C15H16FN5
• Molecular Weight: 285.33 g/mol
• Exact Mass: 285.14
• IUPAC Name: 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
• SMILES: NCC#Cc1cc(F)ccc1CN1CCn2cnnc2C1
• InChI: InChI=1S/C15H16FN5/c16-14-4-3-13(12(8-14)2-1-5-17)9-20-6-7-21-11-18-19-15(21)10-20/h3-4,8,11H,5-7,9-10,17H2
• InChIKey: QZEKXRXSWLJANH-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.33
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?

The IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine (CID 64580759) is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine.

What is the SMILES notation for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?

The canonical SMILES for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)ccc1CN1CCn2cnnc2C1.

What is the InChIKey of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?

The InChIKey is QZEKXRXSWLJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c16-14-4-3-13(12(8-14)2-1-5-17)9-20-6-7-21-11-18-19-15(21)10-20/h3-4,8,11H,5-7,9-10,17H2.

What are the key properties of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?

3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 285.33 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 64580759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).