2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C48H29F13N12O4 — CID 158618148

About 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 158618148) has the molecular formula C48H29F13N12O4 and a molecular weight of 1084.81 g/mol. Its IUPAC name is 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
• PubChem CID: 158618148
• Molecular Formula: C48H29F13N12O4
• Molecular Weight: 1084.81 g/mol
• Exact Mass: 1084.22
• IUPAC Name: 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
• SMILES: Fc1ncc(Cn2nccn2)cc1C(F)(F)F.O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(O)cc12.O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc12
• InChI: InChI=1S/C24H14F6N6O2.C15H9F3N2O2.C9H6F4N4/c25-14-6-19(26)17(20(27)7-14)11-35-12-32-22(37)16-8-15(1-2-21(16)35)38-23-18(24(28,29)30)5-13(9-31-23)10-36-33-3-4-34-36;16-8-3-12(17)11(13(18)4-8)6-20-7-19-15(22)10-5-9(21)1-2-14(10)20;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17/h1-9,12H,10-11H2;1-5,7,21H,6H2;1-4H,5H2
• InChIKey: HXQNZXSPYJEXPM-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 186.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.81
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?

The IUPAC name of 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 158618148) is 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

What is the SMILES notation for 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?

The canonical SMILES for 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is Fc1ncc(Cn2nccn2)cc1C(F)(F)F.O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(O)cc12.O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc12.

What is the InChIKey of 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?

The InChIKey is HXQNZXSPYJEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N6O2.C15H9F3N2O2.C9H6F4N4/c25-14-6-19(26)17(20(27)7-14)11-35-12-32-22(37)16-8-15(1-2-21(16)35)38-23-18(24(28,29)30)5-13(9-31-23)10-36-33-3-4-34-36;16-8-3-12(17)11(13(18)4-8)6-20-7-19-15(22)10-5-9(21)1-2-14(10)20;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17/h1-9,12H,10-11H2;1-5,7,21H,6H2;1-4H,5H2.

What are the key properties of 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?

2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 1084.81 g/mol, XLogP of 9.15, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 158618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).