3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C24H21F6N5O2 — CID 58244273

About 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58244273) has the molecular formula C24H21F6N5O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
• PubChem CID: 58244273
• Molecular Formula: C24H21F6N5O2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.16
• IUPAC Name: 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
• SMILES: COc1ccc(Cn2cc(-c3nnc(C(C)(C)Oc4c(F)cc(F)cc4F)n3C)c(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H21F6N5O2/c1-23(2,37-19-17(26)9-14(25)10-18(19)27)22-32-31-21(34(22)3)16-12-35(33-20(16)24(28,29)30)11-13-5-7-15(36-4)8-6-13/h5-10,12H,11H2,1-4H3
• InChIKey: JOORGHDEUHANQT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?

The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58244273) is 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?

The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is COc1ccc(Cn2cc(-c3nnc(C(C)(C)Oc4c(F)cc(F)cc4F)n3C)c(C(F)(F)F)n2)cc1.

What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?

The InChIKey is JOORGHDEUHANQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O2/c1-23(2,37-19-17(26)9-14(25)10-18(19)27)22-32-31-21(34(22)3)16-12-35(33-20(16)24(28,29)30)11-13-5-7-15(36-4)8-6-13/h5-10,12H,11H2,1-4H3.

What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?

3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 525.45 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58244273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).