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

C17H13F3N4OS — CID 171806559

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

7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806559) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

• Compound Name: 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• PubChem CID: 171806559
• Molecular Formula: C17H13F3N4OS
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.08
• IUPAC Name: 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• SMILES: C#CCSc1nc2c(-c3cc(F)c(F)c(F)c3)c(C(C)C)nn2c(=O)[nH]1
• InChI: InChI=1S/C17H13F3N4OS/c1-4-5-26-16-21-15-12(9-6-10(18)13(20)11(19)7-9)14(8(2)3)23-24(15)17(25)22-16/h1,6-8H,5H2,2-3H3,(H,21,22,25)
• InChIKey: WJLFCFSYUVRASB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806559) is 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

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

The canonical SMILES for 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3cc(F)c(F)c(F)c3)c(C(C)C)nn2c(=O)[nH]1.

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

The InChIKey is WJLFCFSYUVRASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c1-4-5-26-16-21-15-12(9-6-10(18)13(20)11(19)7-9)14(8(2)3)23-24(15)17(25)22-16/h1,6-8H,5H2,2-3H3,(H,21,22,25).

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

7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 378.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).