2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C20H19FN6O2S — CID 146195972

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195972) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]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-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 146195972
• Molecular Formula: C20H19FN6O2S
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3ccc4c(n3)OCCN4)s2)c1=O
• InChI: InChI=1S/C20H19FN6O2S/c21-9-14(10-22)11-27-20(28)26(13-24-27)12-17-5-4-16(30-17)3-1-15-2-6-18-19(25-15)29-8-7-23-18/h2,4-6,9,13,23H,7-8,10-12,22H2/b14-9+
• InChIKey: FVKALIXRQOPVBE-NTEUORMPSA-N
• XLogP: 1.57
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]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-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195972) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]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-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]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-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3ccc4c(n3)OCCN4)s2)c1=O.

What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is FVKALIXRQOPVBE-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c21-9-14(10-22)11-27-20(28)26(13-24-27)12-17-5-4-16(30-17)3-1-15-2-6-18-19(25-15)29-8-7-23-18/h2,4-6,9,13,23H,7-8,10-12,22H2/b14-9+.

What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 426.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 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-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).