N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide

C36H39F4N5O2S — CID 143241862

About N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide (PubChem CID 143241862) has the molecular formula C36H39F4N5O2S and a molecular weight of 681.80 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 143241862
• Molecular Formula: C36H39F4N5O2S
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.28
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
• SMILES: C=CC(F)(F)c1ccc(-c2ccc(CN(CCN(CC)CC)C(=O)Cn3nc(CC)c(=O)nc3SCc3ccc(F)cc3F)cc2)cc1
• InChI: InChI=1S/C36H39F4N5O2S/c1-5-32-34(47)41-35(48-24-28-15-18-30(37)21-31(28)38)45(42-32)23-33(46)44(20-19-43(7-3)8-4)22-25-9-11-26(12-10-25)27-13-16-29(17-14-27)36(39,40)6-2/h6,9-18,21H,2,5,7-8,19-20,22-24H2,1,3-4H3
• InChIKey: JUIPIQKICMXMQE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide (CID 143241862) is N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide is C=CC(F)(F)c1ccc(-c2ccc(CN(CCN(CC)CC)C(=O)Cn3nc(CC)c(=O)nc3SCc3ccc(F)cc3F)cc2)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is JUIPIQKICMXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F4N5O2S/c1-5-32-34(47)41-35(48-24-28-15-18-30(37)21-31(28)38)45(42-32)23-33(46)44(20-19-43(7-3)8-4)22-25-9-11-26(12-10-25)27-13-16-29(17-14-27)36(39,40)6-2/h6,9-18,21H,2,5,7-8,19-20,22-24H2,1,3-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide?

N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 681.80 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 143241862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).