2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C14H8BrF2N5O2S — CID 166366560

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3cc(Br)ccc3OC(F)F)nc12
InChIInChI=1S/C14H8BrF2N5O2S/c15-9-1-2-10(24-12(16)17)7(3-9)6-25-13-20-11-8(4-18)5-19-22(11)14(23)21-13/h1-3,5,12H,6H2,(H,20,21,23)
InChIKeyHXNGUVBBHSRFSY-UHFFFAOYSA-N
MW428.22 g/mol
LogP2.95
Rot. Bonds5

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 166366560) has the molecular formula C14H8BrF2N5O2S and a molecular weight of 428.22 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID166366560
Molecular FormulaC14H8BrF2N5O2S
Molecular Weight428.22 g/mol
Exact Mass426.96
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3cc(Br)ccc3OC(F)F)nc12
InChIInChI=1S/C14H8BrF2N5O2S/c15-9-1-2-10(24-12(16)17)7(3-9)6-25-13-20-11-8(4-18)5-19-22(11)14(23)21-13/h1-3,5,12H,6H2,(H,20,21,23)
InChIKeyHXNGUVBBHSRFSY-UHFFFAOYSA-N
XLogP2.95
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 166366560) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is N#Cc1cnn2c(=O)[nH]c(SCc3cc(Br)ccc3OC(F)F)nc12.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is HXNGUVBBHSRFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N5O2S/c15-9-1-2-10(24-12(16)17)7(3-9)6-25-13-20-11-8(4-18)5-19-22(11)14(23)21-13/h1-3,5,12H,6H2,(H,20,21,23).
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 428.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 166366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).