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

C20H24ClFN4O3S — CID 146195926

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;hydrochloride

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 146195926) has the molecular formula C20H24ClFN4O3S and a molecular weight of 454.96 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;hydrochloride.

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;hydrochloride
• PubChem CID: 146195926
• Molecular Formula: C20H24ClFN4O3S
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.12
• 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;hydrochloride
• SMILES: COCCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.Cl
• InChI: InChI=1S/C20H23FN4O3S.ClH/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;1H/b15-10+
• InChIKey: XUHPYJPZEQBGIB-GYVLLFFHSA-N
• XLogP: 3.08
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	3.08
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;hydrochloride?

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;hydrochloride (CID 146195926) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is COCCOc1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.Cl.

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;hydrochloride?

The InChIKey is XUHPYJPZEQBGIB-GYVLLFFHSA-N. The full InChI is InChI=1S/C20H23FN4O3S.ClH/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;1H/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;hydrochloride?

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(2-methoxyethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 3.08, 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;hydrochloride is sourced from PubChem (CID 146195926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).