2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile

C12H17F3N6 — CID 64580382

About 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile

2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile (PubChem CID 64580382) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile
• PubChem CID: 64580382
• Molecular Formula: C12H17F3N6
• Molecular Weight: 302.30 g/mol
• Exact Mass: 302.15
• IUPAC Name: 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile
• SMILES: CNC(C)(C#N)CCN1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C12H17F3N6/c1-11(8-16,17-2)3-4-20-5-6-21-9(7-20)18-19-10(21)12(13,14)15/h17H,3-7H2,1-2H3
• InChIKey: IBLITYRMKYXTJA-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.30
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile?

The IUPAC name of 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile (CID 64580382) is 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile.

What is the SMILES notation for 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile?

The canonical SMILES for 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile is CNC(C)(C#N)CCN1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile?

The InChIKey is IBLITYRMKYXTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-11(8-16,17-2)3-4-20-5-6-21-9(7-20)18-19-10(21)12(13,14)15/h17H,3-7H2,1-2H3.

What are the key properties of 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile?

2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile has a molecular weight of 302.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-(methylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile is sourced from PubChem (CID 64580382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).