2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride

C22H21ClFN7O2 — CID 139510743

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 139510743) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
• PubChem CID: 139510743
• Molecular Formula: C22H21ClFN7O2
• Molecular Weight: 469.91 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
• SMILES: Cl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3cccc(-c4noc(C5CC5)n4)c3)n2)c1=O
• InChI: InChI=1S/C22H20FN7O2.ClH/c23-10-14(11-24)12-30-22(31)29(13-25-30)19-6-2-5-18(26-19)16-3-1-4-17(9-16)20-27-21(32-28-20)15-7-8-15;/h1-6,9-10,13,15H,7-8,11-12,24H2;1H/b14-10+
• InChIKey: WMEDDMNLFZRQOJ-KMZJGFRYSA-N
• XLogP: 3.26
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.91
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?

The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride (CID 139510743) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride.

What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?

The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(-c2cccc(-c3cccc(-c4noc(C5CC5)n4)c3)n2)c1=O.

What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?

The InChIKey is WMEDDMNLFZRQOJ-KMZJGFRYSA-N. The full InChI is InChI=1S/C22H20FN7O2.ClH/c23-10-14(11-24)12-30-22(31)29(13-25-30)19-6-2-5-18(26-19)16-3-1-4-17(9-16)20-27-21(32-28-20)15-7-8-15;/h1-6,9-10,13,15H,7-8,11-12,24H2;1H/b14-10+;.

What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride?

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 469.91 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 139510743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).