4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H11Cl2F3N6OS — CID 118594553

About 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594553) has the molecular formula C18H11Cl2F3N6OS and a molecular weight of 487.29 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 118594553
• Molecular Formula: C18H11Cl2F3N6OS
• Molecular Weight: 487.29 g/mol
• Exact Mass: 486.00
• IUPAC Name: 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1cc(=O)n2nc(Sc3ncc(C(F)(F)F)cc3Cl)nc2n1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C18H11Cl2F3N6OS/c1-9-4-14(30)29-17(28(9)8-10-2-3-13(20)24-6-10)26-16(27-29)31-15-12(19)5-11(7-25-15)18(21,22)23/h2-7H,8H2,1H3
• InChIKey: ZRPDCEFWMGHDQU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 77.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.29
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594553) is 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(Sc3ncc(C(F)(F)F)cc3Cl)nc2n1Cc1ccc(Cl)nc1.

What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is ZRPDCEFWMGHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N6OS/c1-9-4-14(30)29-17(28(9)8-10-2-3-13(20)24-6-10)26-16(27-29)31-15-12(19)5-11(7-25-15)18(21,22)23/h2-7H,8H2,1H3.

What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 487.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).