N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide

C15H12ClF3N6OS — CID 118589529

About N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide

N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 118589529) has the molecular formula C15H12ClF3N6OS and a molecular weight of 416.82 g/mol. Its IUPAC name is N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 118589529
• Molecular Formula: C15H12ClF3N6OS
• Molecular Weight: 416.82 g/mol
• Exact Mass: 416.04
• IUPAC Name: N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide
• SMILES: CSc1nc2n(Cc3ccc(Cl)nc3)c(C)c/c(=N\C(=O)C(F)(F)F)n2n1
• InChI: InChI=1S/C15H12ClF3N6OS/c1-8-5-11(21-12(26)15(17,18)19)25-14(22-13(23-25)27-2)24(8)7-9-3-4-10(16)20-6-9/h3-6H,7H2,1-2H3/b21-11+
• InChIKey: FMVWCWIOALEJQC-SRZZPIQSSA-N
• XLogP: 2.65
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.82
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide (CID 118589529) is N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide is CSc1nc2n(Cc3ccc(Cl)nc3)c(C)c/c(=N\C(=O)C(F)(F)F)n2n1.

What is the InChIKey of N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide?

The InChIKey is FMVWCWIOALEJQC-SRZZPIQSSA-N. The full InChI is InChI=1S/C15H12ClF3N6OS/c1-8-5-11(21-12(26)15(17,18)19)25-14(22-13(23-25)27-2)24(8)7-9-3-4-10(16)20-6-9/h3-6H,7H2,1-2H3/b21-11+.

What are the key properties of N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide?

N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 416.82 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118589529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).