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

C17H15FN4O2S — CID 171806593

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

8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806593) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• PubChem CID: 171806593
• Molecular Formula: C17H15FN4O2S
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.09
• IUPAC Name: 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• SMILES: Cc1nn2c(=O)[nH]c(SCC#CCCO)nc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C17H15FN4O2S/c1-11-14(12-5-7-13(18)8-6-12)15-19-16(20-17(24)22(15)21-11)25-10-4-2-3-9-23/h5-8,23H,3,9-10H2,1H3,(H,19,20,24)
• InChIKey: DEDQIXUZOAJDNX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806593) is 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

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

The canonical SMILES for 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC#CCCO)nc2c1-c1ccc(F)cc1.

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

The InChIKey is DEDQIXUZOAJDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-11-14(12-5-7-13(18)8-6-12)15-19-16(20-17(24)22(15)21-11)25-10-4-2-3-9-23/h5-8,23H,3,9-10H2,1H3,(H,19,20,24).

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

8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 358.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).