2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile

C13H8FN5OS — CID 50786684

IUPAC2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile
SMILESN#CCSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-11-12(20)16-17-13(19(11)18-10)21-6-5-15/h1-4,7H,6H2,(H,16,20)
InChIKeyXZVODLMVKJUPJO-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.84
Rot. Bonds3

About 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile

2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile (PubChem CID 50786684) has the molecular formula C13H8FN5OS and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile
PubChem CID50786684
Molecular FormulaC13H8FN5OS
Molecular Weight301.31 g/mol
Exact Mass301.04
IUPAC Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile
SMILESN#CCSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-11-12(20)16-17-13(19(11)18-10)21-6-5-15/h1-4,7H,6H2,(H,16,20)
InChIKeyXZVODLMVKJUPJO-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile (CID 50786684) is 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile is N#CCSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile?
The InChIKey is XZVODLMVKJUPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5OS/c14-9-3-1-8(2-4-9)10-7-11-12(20)16-17-13(19(11)18-10)21-6-5-15/h1-4,7H,6H2,(H,16,20).
What are the key properties of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile?
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-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-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 50786684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).