ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate

C15H13FN4O3S — CID 135656106

IUPACethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-14-18-13-11(7-17-20(13)15(22)19-14)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,18,19,22)
InChIKeyKPOLQFXAAKXVQD-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate

ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate (PubChem CID 135656106) has the molecular formula C15H13FN4O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate
PubChem CID135656106
Molecular FormulaC15H13FN4O3S
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Nameethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-14-18-13-11(7-17-20(13)15(22)19-14)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,18,19,22)
InChIKeyKPOLQFXAAKXVQD-UHFFFAOYSA-N
XLogP1.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
8-(4-fluorophenyl)-2-prop-2-ynylthio-3H-pyrazolo[1,5-c]1,3,5-triazin-4-one
CID 135656083
2-((4-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656084
8-(4-fluorophenyl)-2-((3-(trifluoromethyl)benzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656085
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(3-methoxypropyl)acetamide
CID 135656087
N-(4-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656089
N-(2-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656091
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
CID 135656093
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 135656096
8-(4-fluorophenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656097
N-(4-fluorophenyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate (CID 135656106) is ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate?
The InChIKey is KPOLQFXAAKXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3S/c1-2-23-12(21)8-24-14-18-13-11(7-17-20(13)15(22)19-14)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,18,19,22).
What are the key properties of ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate?
ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate has a molecular weight of 348.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135656106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).