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

C19H18FN5O2S — CID 171806707

IUPAC8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C3CNCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C19H18FN5O2S/c1-2-10-28-18-22-17-15(12-4-6-13(20)7-5-12)16(24-25(17)19(26)23-18)14-11-21-8-3-9-27-14/h1,4-7,14,21H,3,8-11H2,(H,22,23,26)
InChIKeyRMZHFMSHRWQAPC-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.00
Rot. Bonds4

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

8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806707) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806707
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C3CNCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C19H18FN5O2S/c1-2-10-28-18-22-17-15(12-4-6-13(20)7-5-12)16(24-25(17)19(26)23-18)14-11-21-8-3-9-27-14/h1,4-7,14,21H,3,8-11H2,(H,22,23,26)
InChIKeyRMZHFMSHRWQAPC-UHFFFAOYSA-N
XLogP2.00
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
8-(4-chlorophenyl)-2-(2,2-difluoroethylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806567
8-(4-fluorophenyl)-7-morpholin-2-yl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806576
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
CID 171806620
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
8-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662
2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806697
S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
CID 171806702
7-(1-phenylmethoxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806708

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-(1,4-oxazepan-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-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806707) is 8-(4-fluorophenyl)-7-(1,4-oxazepan-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-(1,4-oxazepan-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-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(F)cc3)c(C3CNCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RMZHFMSHRWQAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-2-10-28-18-22-17-15(12-4-6-13(20)7-5-12)16(24-25(17)19(26)23-18)14-11-21-8-3-9-27-14/h1,4-7,14,21H,3,8-11H2,(H,22,23,26).
What are the key properties of 8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-(1,4-oxazepan-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 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).