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

C13H9ClN6OS — CID 166366851

IUPAC2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESCc1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)c(Cl)n1
InChIInChI=1S/C13H9ClN6OS/c1-7-2-3-8(10(14)17-7)6-22-12-18-11-9(4-15)5-16-20(11)13(21)19-12/h2-3,5H,6H2,1H3,(H,18,19,21)
InChIKeyLZNCHNSMWSOYRV-UHFFFAOYSA-N
MW332.78 g/mol
LogP1.94
Rot. Bonds3

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

2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 166366851) has the molecular formula C13H9ClN6OS and a molecular weight of 332.78 g/mol. Its IUPAC name is 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID166366851
Molecular FormulaC13H9ClN6OS
Molecular Weight332.78 g/mol
Exact Mass332.02
IUPAC Name2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESCc1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)c(Cl)n1
InChIInChI=1S/C13H9ClN6OS/c1-7-2-3-8(10(14)17-7)6-22-12-18-11-9(4-15)5-16-20(11)13(21)19-12/h2-3,5H,6H2,1H3,(H,18,19,21)
InChIKeyLZNCHNSMWSOYRV-UHFFFAOYSA-N
XLogP1.94
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 166366851) is 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is Cc1ccc(CSc2nc3c(C#N)cnn3c(=O)[nH]2)c(Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is LZNCHNSMWSOYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6OS/c1-7-2-3-8(10(14)17-7)6-22-12-18-11-9(4-15)5-16-20(11)13(21)19-12/h2-3,5H,6H2,1H3,(H,18,19,21).
What are the key properties of 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 332.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 166366851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).