4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

C21H17F3N6OS — CID 46481974

About 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (PubChem CID 46481974) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
• PubChem CID: 46481974
• Molecular Formula: C21H17F3N6OS
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.11
• IUPAC Name: 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
• SMILES: Cn1c(=O)c2ccccc2n2c(=S)n(CN(Cc3ccc(C#N)cc3)CC(F)(F)F)nc12
• InChI: InChI=1S/C21H17F3N6OS/c1-27-18(31)16-4-2-3-5-17(16)30-19(27)26-29(20(30)32)13-28(12-21(22,23)24)11-15-8-6-14(10-25)7-9-15/h2-9H,11-13H2,1H3
• InChIKey: DIDHUEHQNMCNCN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 71.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?

The IUPAC name of 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (CID 46481974) is 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.

What is the SMILES notation for 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?

The canonical SMILES for 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is Cn1c(=O)c2ccccc2n2c(=S)n(CN(Cc3ccc(C#N)cc3)CC(F)(F)F)nc12.

What is the InChIKey of 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?

The InChIKey is DIDHUEHQNMCNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-27-18(31)16-4-2-3-5-17(16)30-19(27)26-29(20(30)32)13-28(12-21(22,23)24)11-15-8-6-14(10-25)7-9-15/h2-9H,11-13H2,1H3.

What are the key properties of 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?

4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile has a molecular weight of 458.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 46481974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).