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

C17H17FN4O2S2 — CID 139510654

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

4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (PubChem CID 139510654) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
• PubChem CID: 139510654
• Molecular Formula: C17H17FN4O2S2
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.08
• IUPAC Name: 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
• SMILES: CC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)s1
• InChI: InChI=1S/C17H17FN4O2S2/c1-11(23)14-4-5-16(26-14)15-3-2-13(25-15)9-21-10-20-22(17(21)24)8-12(6-18)7-19/h2-6,10H,7-9,19H2,1H3/b12-6+
• InChIKey: DMXNETCBUHFCBP-WUXMJOGZSA-N
• XLogP: 2.90
• TPSA: 82.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (CID 139510654) is 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is CC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)s1.

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

The InChIKey is DMXNETCBUHFCBP-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-11(23)14-4-5-16(26-14)15-3-2-13(25-15)9-21-10-20-22(17(21)24)8-12(6-18)7-19/h2-6,10H,7-9,19H2,1H3/b12-6+.

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

4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one has a molecular weight of 392.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).