2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C21H20F3N5OS — CID 156902649

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 156902649) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 156902649
• Molecular Formula: C21H20F3N5OS
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.13
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
• SMILES: Cc1cc(-c2cc(F)c(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc2c1N=CCC2
• InChI: InChI=1S/C21H20F3N5OS/c1-12-5-14(6-13-3-2-4-26-19(12)13)17-7-16(22)18(31-17)10-28-11-27-29(21(28)30)9-15(8-25)20(23)24/h4-7,11H,2-3,8-10,25H2,1H3
• InChIKey: TTWZCZHIPPRJFE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 156902649) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is Cc1cc(-c2cc(F)c(Cn3cnn(CC(CN)=C(F)F)c3=O)s2)cc2c1N=CCC2.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

The InChIKey is TTWZCZHIPPRJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12-5-14(6-13-3-2-4-26-19(12)13)17-7-16(22)18(31-17)10-28-11-27-29(21(28)30)9-15(8-25)20(23)24/h4-7,11H,2-3,8-10,25H2,1H3.

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 447.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[3-fluoro-5-(8-methyl-3,4-dihydroquinolin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156902649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).