4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C22H37F3N6 — CID 177136530

About 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 177136530) has the molecular formula C22H37F3N6 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 177136530
• Molecular Formula: C22H37F3N6
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.30
• IUPAC Name: 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: CC(C)C1CCc2nnc(C(F)(F)F)n2C1.Cc1nnc(C(C)C)n1CC(C)C(C)C
• InChI: InChI=1S/C12H23N3.C10H14F3N3/c1-8(2)10(5)7-15-11(6)13-14-12(15)9(3)4;1-6(2)7-3-4-8-14-15-9(10(11,12)13)16(8)5-7/h8-10H,7H2,1-6H3;6-7H,3-5H2,1-2H3
• InChIKey: UBAZQWRHZKJFAV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 177136530) is 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is CC(C)C1CCc2nnc(C(F)(F)F)n2C1.Cc1nnc(C(C)C)n1CC(C)C(C)C.

What is the InChIKey of 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is UBAZQWRHZKJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.C10H14F3N3/c1-8(2)10(5)7-15-11(6)13-14-12(15)9(3)4;1-6(2)7-3-4-8-14-15-9(10(11,12)13)16(8)5-7/h8-10H,7H2,1-6H3;6-7H,3-5H2,1-2H3.

What are the key properties of 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 442.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethylbutyl)-3-methyl-5-propan-2-yl-1,2,4-triazole;6-propan-2-yl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 177136530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).