N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C29H33F6N5O4S — CID 159515033

About N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 159515033) has the molecular formula C29H33F6N5O4S and a molecular weight of 661.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159515033
• Molecular Formula: C29H33F6N5O4S
• Molecular Weight: 661.67 g/mol
• Exact Mass: 661.22
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=S)[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H32F3N5O2S.C2HF3O2/c1-4-23-25(37)31-26(38)35(32-23)18-24(36)34(16-15-33(5-2)6-3)17-19-7-9-20(10-8-19)21-11-13-22(14-12-21)27(28,29)30;3-2(4,5)1(6)7/h7-14H,4-6,15-18H2,1-3H3,(H,31,37,38);(H,6,7)
• InChIKey: MBBRQTXYVUSHKN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 159515033) is N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=S)[nH]c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is MBBRQTXYVUSHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S.C2HF3O2/c1-4-23-25(37)31-26(38)35(32-23)18-24(36)34(16-15-33(5-2)6-3)17-19-7-9-20(10-8-19)21-11-13-22(14-12-21)27(28,29)30;3-2(4,5)1(6)7/h7-14H,4-6,15-18H2,1-3H3,(H,31,37,38);(H,6,7).

What are the key properties of N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 661.67 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159515033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).