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

C18H17ClFN5OS — CID 146195698

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 146195698) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
• PubChem CID: 146195698
• Molecular Formula: C18H17ClFN5OS
• Molecular Weight: 405.89 g/mol
• Exact Mass: 405.08
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
• SMILES: Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3cccnc3)s2)c1=O
• InChI: InChI=1S/C18H16FN5OS.ClH/c19-8-15(9-20)11-24-18(25)23(13-22-24)12-17-6-5-16(26-17)4-3-14-2-1-7-21-10-14;/h1-2,5-8,10,13H,9,11-12,20H2;1H/b15-8+
• InChIKey: INDPGRQXUUTPCL-TWNLEINFSA-N
• XLogP: 2.18
• TPSA: 78.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.89
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride (CID 146195698) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is Cl.NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3cccnc3)s2)c1=O.

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

The InChIKey is INDPGRQXUUTPCL-TWNLEINFSA-N. The full InChI is InChI=1S/C18H16FN5OS.ClH/c19-8-15(9-20)11-24-18(25)23(13-22-24)12-17-6-5-16(26-17)4-3-14-2-1-7-21-10-14;/h1-2,5-8,10,13H,9,11-12,20H2;1H/b15-8+;.

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 146195698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).