2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate

C15H14F3N5O3S — CID 56529199

About 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate (PubChem CID 56529199) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate
• PubChem CID: 56529199
• Molecular Formula: C15H14F3N5O3S
• Molecular Weight: 401.37 g/mol
• Exact Mass: 401.08
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate
• SMILES: Cn1c(=O)c2ccccc2n2c(SCCNC(=O)OCC(F)(F)F)nnc12
• InChI: InChI=1S/C15H14F3N5O3S/c1-22-11(24)9-4-2-3-5-10(9)23-12(22)20-21-13(23)27-7-6-19-14(25)26-8-15(16,17)18/h2-5H,6-8H2,1H3,(H,19,25)
• InChIKey: WCHXYADWYKOFRE-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.37
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate (CID 56529199) is 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate is Cn1c(=O)c2ccccc2n2c(SCCNC(=O)OCC(F)(F)F)nnc12.

What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate?

The InChIKey is WCHXYADWYKOFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c1-22-11(24)9-4-2-3-5-10(9)23-12(22)20-21-13(23)27-7-6-19-14(25)26-8-15(16,17)18/h2-5H,6-8H2,1H3,(H,19,25).

What are the key properties of 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate?

2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate has a molecular weight of 401.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56529199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).