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

C13H8FN5OS — CID 171806927

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-16-19-11(10)17-12(18-13(19)20)21-6-5-15/h1-4,7H,6H2,(H,17,18,20)
InChIKeyUAFZJHPQEZCOAD-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.84
Rot. Bonds3

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

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile (PubChem CID 171806927) has the molecular formula C13H8FN5OS and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile
PubChem CID171806927
Molecular FormulaC13H8FN5OS
Molecular Weight301.31 g/mol
Exact Mass301.04
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-16-19-11(10)17-12(18-13(19)20)21-6-5-15/h1-4,7H,6H2,(H,17,18,20)
InChIKeyUAFZJHPQEZCOAD-UHFFFAOYSA-N
XLogP1.84
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-chloro-6-[(4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245059
5-chloro-6-[[4-oxo-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245060
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
2,4-Dihydroxy-8-phenylpyrazolo[1,5-a]-1,3,5-triazine
CID 135789668
8-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136219282
8-(4-methylphenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136260441
8-(4-fluorophenyl)-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 136260510
5-amino-N-methyl-4-phenylpyrazole-1-carboxamide
CID 13835016
2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074
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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile (CID 171806927) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile?
The InChIKey is UAFZJHPQEZCOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-16-19-11(10)17-12(18-13(19)20)21-6-5-15/h1-4,7H,6H2,(H,17,18,20).
What are the key properties of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile has a molecular weight of 301.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 171806927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).