2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C16H9FN6OS — CID 167945161

IUPAC2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3cc(F)cc4cccnc34)nc12
InChIInChI=1S/C16H9FN6OS/c17-12-4-9-2-1-3-19-13(9)10(5-12)8-25-15-21-14-11(6-18)7-20-23(14)16(24)22-15/h1-5,7H,8H2,(H,21,22,24)
InChIKeyRXFBCPRQZFYCFJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.27
Rot. Bonds3

About 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 167945161) has the molecular formula C16H9FN6OS and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID167945161
Molecular FormulaC16H9FN6OS
Molecular Weight352.35 g/mol
Exact Mass352.05
IUPAC Name2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3cc(F)cc4cccnc34)nc12
InChIInChI=1S/C16H9FN6OS/c17-12-4-9-2-1-3-19-13(9)10(5-12)8-25-15-21-14-11(6-18)7-20-23(14)16(24)22-15/h1-5,7H,8H2,(H,21,22,24)
InChIKeyRXFBCPRQZFYCFJ-UHFFFAOYSA-N
XLogP2.27
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile with MolForge

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Related Compounds

2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366758
2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366851
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366757
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366560
2-[(4-chlorothiophen-3-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366682
methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
CID 166366606
8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656075
ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 166366673
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
8-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-6-fluoroquinoline
CID 38827126
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]acetamide
CID 167937023
8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-6-fluoroquinoline
CID 38837928

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 167945161) is 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is N#Cc1cnn2c(=O)[nH]c(SCc3cc(F)cc4cccnc34)nc12.
What is the InChIKey of 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is RXFBCPRQZFYCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN6OS/c17-12-4-9-2-1-3-19-13(9)10(5-12)8-25-15-21-14-11(6-18)7-20-23(14)16(24)22-15/h1-5,7H,8H2,(H,21,22,24).
What are the key properties of 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 167945161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).