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

C19H17FN4O2S — CID 171806636

IUPAC8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C3CCCOC3)nn2c(=O)[nH]1
InChIInChI=1S/C19H17FN4O2S/c1-2-10-27-18-21-17-15(12-5-7-14(20)8-6-12)16(13-4-3-9-26-11-13)23-24(17)19(25)22-18/h1,5-8,13H,3-4,9-11H2,(H,21,22,25)
InChIKeyZLXONQSPPQEUTL-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.84
Rot. Bonds4

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

8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806636) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806636
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C3CCCOC3)nn2c(=O)[nH]1
InChIInChI=1S/C19H17FN4O2S/c1-2-10-27-18-21-17-15(12-5-7-14(20)8-6-12)16(13-4-3-9-26-11-13)23-24(17)19(25)22-18/h1,5-8,13H,3-4,9-11H2,(H,21,22,25)
InChIKeyZLXONQSPPQEUTL-UHFFFAOYSA-N
XLogP2.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806636) is 8-(4-fluorophenyl)-7-(oxan-3-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-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CCCOC3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ZLXONQSPPQEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-2-10-27-18-21-17-15(12-5-7-14(20)8-6-12)16(13-4-3-9-26-11-13)23-24(17)19(25)22-18/h1,5-8,13H,3-4,9-11H2,(H,21,22,25).
What are the key properties of 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 384.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).