7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H17ClF3N5O2 — CID 15953706

About 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 15953706) has the molecular formula C25H17ClF3N5O2 and a molecular weight of 511.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 15953706
• Molecular Formula: C25H17ClF3N5O2
• Molecular Weight: 511.89 g/mol
• Exact Mass: 511.10
• IUPAC Name: 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: COc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n12
• InChI: InChI=1S/C25H17ClF3N5O2/c1-36-23-31-21(17-8-10-18(26)11-9-17)20(16-5-3-2-4-6-16)22-32-33(24(35)34(22)23)14-15-7-12-19(30-13-15)25(27,28)29/h2-13H,14H2,1H3
• InChIKey: WZRVKNMOCXMADL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 15953706) is 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n12.

What is the InChIKey of 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is WZRVKNMOCXMADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O2/c1-36-23-31-21(17-8-10-18(26)11-9-17)20(16-5-3-2-4-6-16)22-32-33(24(35)34(22)23)14-15-7-12-19(30-13-15)25(27,28)29/h2-13H,14H2,1H3.

What are the key properties of 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 511.89 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 15953706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).