2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile

C14H11ClN6OS — CID 118594893

IUPAC2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile
SMILESCSc1nc2n(C(C#N)c3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H11ClN6OS/c1-8-5-12(22)21-14(18-13(19-21)23-2)20(8)10(6-16)9-3-4-11(15)17-7-9/h3-5,7,10H,1-2H3
InChIKeyITHATSJAIAPTQT-UHFFFAOYSA-N
MW346.80 g/mol
LogP2.08
Rot. Bonds3

About 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile

2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile (PubChem CID 118594893) has the molecular formula C14H11ClN6OS and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile
PubChem CID118594893
Molecular FormulaC14H11ClN6OS
Molecular Weight346.80 g/mol
Exact Mass346.04
IUPAC Name2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile
SMILESCSc1nc2n(C(C#N)c3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H11ClN6OS/c1-8-5-12(22)21-14(18-13(19-21)23-2)20(8)10(6-16)9-3-4-11(15)17-7-9/h3-5,7,10H,1-2H3
InChIKeyITHATSJAIAPTQT-UHFFFAOYSA-N
XLogP2.08
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile (CID 118594893) is 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile is CSc1nc2n(C(C#N)c3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile?
The InChIKey is ITHATSJAIAPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6OS/c1-8-5-12(22)21-14(18-13(19-21)23-2)20(8)10(6-16)9-3-4-11(15)17-7-9/h3-5,7,10H,1-2H3.
What are the key properties of 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile?
2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile has a molecular weight of 346.80 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 118594893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).