7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C24H17ClF4N6O — CID 58375730

About 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 58375730) has the molecular formula C24H17ClF4N6O and a molecular weight of 516.89 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 58375730
• Molecular Formula: C24H17ClF4N6O
• Molecular Weight: 516.89 g/mol
• Exact Mass: 516.11
• IUPAC Name: 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COc1cc(Cc2nc3nc(C(F)(F)F)cc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H17ClF4N6O/c1-13-11-34(12-30-13)18-6-3-14(7-20(18)36-2)8-22-32-23-31-21(24(27,28)29)10-19(35(23)33-22)15-4-5-17(26)16(25)9-15/h3-7,9-12H,8H2,1-2H3
• InChIKey: BSLMLLVYRIKWAU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 58375730) is 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(Cc2nc3nc(C(F)(F)F)cc(-c4ccc(F)c(Cl)c4)n3n2)ccc1-n1cnc(C)c1.

What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is BSLMLLVYRIKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N6O/c1-13-11-34(12-30-13)18-6-3-14(7-20(18)36-2)8-22-32-23-31-21(24(27,28)29)10-19(35(23)33-22)15-4-5-17(26)16(25)9-15/h3-7,9-12H,8H2,1-2H3.

What are the key properties of 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 516.89 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58375730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).