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

C20H23FN4O3S — CID 146195927

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195927) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 146195927
• Molecular Formula: C20H23FN4O3S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: COCCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
• InChI: InChI=1S/C20H23FN4O3S/c1-27-8-9-28-17-4-2-16(3-5-17)19-7-6-18(29-19)13-24-14-23-25(20(24)26)12-15(10-21)11-22/h2-7,10,14H,8-9,11-13,22H2,1H3/b15-10+
• InChIKey: RWKWHWWJCKEVCG-XNTDXEJSSA-N
• XLogP: 2.66
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195927) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]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-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is COCCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.

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

The InChIKey is RWKWHWWJCKEVCG-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-27-8-9-28-17-4-2-16(3-5-17)19-7-6-18(29-19)13-24-14-23-25(20(24)26)12-15(10-21)11-22/h2-7,10,14H,8-9,11-13,22H2,1H3/b15-10+.

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 418.49 g/mol, XLogP of 2.66, 10 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-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).