ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine

C20H24F6N4S — CID 177189585

About ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine

ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 177189585) has the molecular formula C20H24F6N4S and a molecular weight of 466.50 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 177189585
• Molecular Formula: C20H24F6N4S
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
• SMILES: CC.CC.CN(Sc1ccn2ncnc2c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F6N4S.2C2H6/c1-25(27-12-6-7-26-13(8-12)23-9-24-26)14(16(20,21)22)10-2-4-11(5-3-10)15(17,18)19;2*1-2/h2-9,14H,1H3;2*1-2H3
• InChIKey: OUHPFZZKPWKYOS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 33.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?

The IUPAC name of ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 177189585) is ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine.

What is the SMILES notation for ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?

The canonical SMILES for ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine is CC.CC.CN(Sc1ccn2ncnc2c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F.

What is the InChIKey of ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is OUHPFZZKPWKYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4S.2C2H6/c1-25(27-12-6-7-26-13(8-12)23-9-24-26)14(16(20,21)22)10-2-4-11(5-3-10)15(17,18)19;2*1-2/h2-9,14H,1H3;2*1-2H3.

What are the key properties of ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?

ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 466.50 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 177189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).