8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H18FN5O2S — CID 171806727

About 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806727) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• PubChem CID: 171806727
• Molecular Formula: C19H18FN5O2S
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.12
• IUPAC Name: 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• SMILES: C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CN(C)CCO3)nn2c(=O)[nH]1
• InChI: InChI=1S/C19H18FN5O2S/c1-3-10-28-18-21-17-15(12-4-6-13(20)7-5-12)16(23-25(17)19(26)22-18)14-11-24(2)8-9-27-14/h1,4-7,14H,8-11H2,2H3,(H,21,22,26)
• InChIKey: USJXUEPURTXRSA-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The IUPAC name of 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806727) is 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

What is the SMILES notation for 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The canonical SMILES for 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CN(C)CCO3)nn2c(=O)[nH]1.

What is the InChIKey of 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The InChIKey is USJXUEPURTXRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-3-10-28-18-21-17-15(12-4-6-13(20)7-5-12)16(23-25(17)19(26)22-18)14-11-24(2)8-9-27-14/h1,4-7,14H,8-11H2,2H3,(H,21,22,26).

What are the key properties of 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 399.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)-7-(4-methylmorpholin-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).