5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H8ClFN4O — CID 25030998

About 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 25030998) has the molecular formula C12H8ClFN4O and a molecular weight of 278.67 g/mol. Its IUPAC name is 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 25030998
• Molecular Formula: C12H8ClFN4O
• Molecular Weight: 278.67 g/mol
• Exact Mass: 278.04
• IUPAC Name: 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1c(-c2cc(F)ccc2Cl)nc2nc[nH]n2c1=O
• InChI: InChI=1S/C12H8ClFN4O/c1-6-10(8-4-7(14)2-3-9(8)13)17-12-15-5-16-18(12)11(6)19/h2-5H,1H3,(H,15,16,17)
• InChIKey: JBIPVLOPAZATHP-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 25030998) is 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(-c2cc(F)ccc2Cl)nc2nc[nH]n2c1=O.

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

The InChIKey is JBIPVLOPAZATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O/c1-6-10(8-4-7(14)2-3-9(8)13)17-12-15-5-16-18(12)11(6)19/h2-5H,1H3,(H,15,16,17).

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

5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 278.67 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-5-fluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 25030998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).