2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C19H17FN4O3S — CID 159077747

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 159077747) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 159077747
• Molecular Formula: C19H17FN4O3S
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.10
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CC(=O)O4)s2)c1=O
• InChI: InChI=1S/C19H17FN4O3S/c20-7-12(8-21)9-24-19(26)23(11-22-24)10-15-2-4-17(28-15)13-1-3-16-14(5-13)6-18(25)27-16/h1-5,7,11H,6,8-10,21H2/b12-7+
• InChIKey: KALQYAQGWXDNHK-KPKJPENVSA-N
• XLogP: 2.10
• TPSA: 92.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 159077747) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CC(=O)O4)s2)c1=O.

What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is KALQYAQGWXDNHK-KPKJPENVSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-7-12(8-21)9-24-19(26)23(11-22-24)10-15-2-4-17(28-15)13-1-3-16-14(5-13)6-18(25)27-16/h1-5,7,11H,6,8-10,21H2/b12-7+.

What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 400.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159077747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).