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

C11H15F3N6 — CID 64580576

IUPAC2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESCNC(C)(C#N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N6/c1-10(6-15,16-2)7-19-3-4-20-8(5-19)17-18-9(20)11(12,13)14/h16H,3-5,7H2,1-2H3
InChIKeyQBNQDUFAFPHNBQ-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.61
Rot. Bonds3

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

2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (PubChem CID 64580576) has the molecular formula C11H15F3N6 and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
PubChem CID64580576
Molecular FormulaC11H15F3N6
Molecular Weight288.28 g/mol
Exact Mass288.13
IUPAC Name2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESCNC(C)(C#N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N6/c1-10(6-15,16-2)7-19-3-4-20-8(5-19)17-18-9(20)11(12,13)14/h16H,3-5,7H2,1-2H3
InChIKeyQBNQDUFAFPHNBQ-UHFFFAOYSA-N
XLogP0.61
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (CID 64580576) is 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile is CNC(C)(C#N)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The InChIKey is QBNQDUFAFPHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6/c1-10(6-15,16-2)7-19-3-4-20-8(5-19)17-18-9(20)11(12,13)14/h16H,3-5,7H2,1-2H3.
What are the key properties of 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile has a molecular weight of 288.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile is sourced from PubChem (CID 64580576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).