2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

C8H4F3N5OS — CID 17160004

IUPAC2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2nc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C8H4F3N5OS/c9-8(10,11)4-3-5(17)16-6(13-4)14-7(15-16)18-2-1-12/h3H,2H2,(H,13,14,15)
InChIKeyWWVHNTJGSSOYRH-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.05
Rot. Bonds2

About 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile

2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 17160004) has the molecular formula C8H4F3N5OS and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID17160004
Molecular FormulaC8H4F3N5OS
Molecular Weight275.22 g/mol
Exact Mass275.01
IUPAC Name2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2nc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C8H4F3N5OS/c9-8(10,11)4-3-5(17)16-6(13-4)14-7(15-16)18-2-1-12/h3H,2H2,(H,13,14,15)
InChIKeyWWVHNTJGSSOYRH-UHFFFAOYSA-N
XLogP1.05
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 17160004) is 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2nc(C(F)(F)F)cc(=O)n2[nH]1.
What is the InChIKey of 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is WWVHNTJGSSOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N5OS/c9-8(10,11)4-3-5(17)16-6(13-4)14-7(15-16)18-2-1-12/h3H,2H2,(H,13,14,15).
What are the key properties of 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 275.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 17160004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).