3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen

C25H28F4N6O2 — CID 145191231

About 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen

3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen (PubChem CID 145191231) has the molecular formula C25H28F4N6O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen
• PubChem CID: 145191231
• Molecular Formula: C25H28F4N6O2
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.22
• IUPAC Name: 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen
• SMILES: CC(C)Cc1ncc(F)cn1.COc1cccc(OC)c1-n1c(C)nnc1-c1cncc(C(F)(F)F)c1.[H][H]
• InChI: InChI=1S/C17H15F3N4O2.C8H11FN2.H2/c1-10-22-23-16(11-7-12(9-21-8-11)17(18,19)20)24(10)15-13(25-2)5-4-6-14(15)26-3;1-6(2)3-8-10-4-7(9)5-11-8;/h4-9H,1-3H3;4-6H,3H2,1-2H3;1H
• InChIKey: BSMVZHCUAHMKMJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen?

The IUPAC name of 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen (CID 145191231) is 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen.

What is the SMILES notation for 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen?

The canonical SMILES for 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen is CC(C)Cc1ncc(F)cn1.COc1cccc(OC)c1-n1c(C)nnc1-c1cncc(C(F)(F)F)c1.[H][H].

What is the InChIKey of 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen?

The InChIKey is BSMVZHCUAHMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2.C8H11FN2.H2/c1-10-22-23-16(11-7-12(9-21-8-11)17(18,19)20)24(10)15-13(25-2)5-4-6-14(15)26-3;1-6(2)3-8-10-4-7(9)5-11-8;/h4-9H,1-3H3;4-6H,3H2,1-2H3;1H.

What are the key properties of 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen?

3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen has a molecular weight of 520.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-dimethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine;5-fluoro-2-(2-methylpropyl)pyrimidine;molecular hydrogen is sourced from PubChem (CID 145191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).