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

C12H17F3N6 — CID 64727338

IUPAC2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N6/c1-8(5-11(2,17)7-16)20-3-4-21-9(6-20)18-19-10(21)12(13,14)15/h8H,3-6,17H2,1-2H3
InChIKeyQUUNBKBCKKTWJL-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.13
Rot. Bonds3

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

2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile (PubChem CID 64727338) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile
PubChem CID64727338
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC Name2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N6/c1-8(5-11(2,17)7-16)20-3-4-21-9(6-20)18-19-10(21)12(13,14)15/h8H,3-6,17H2,1-2H3
InChIKeyQUUNBKBCKKTWJL-UHFFFAOYSA-N
XLogP1.13
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile?
The IUPAC name of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile (CID 64727338) is 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile is CC(CC(C)(N)C#N)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile?
The InChIKey is QUUNBKBCKKTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-8(5-11(2,17)7-16)20-3-4-21-9(6-20)18-19-10(21)12(13,14)15/h8H,3-6,17H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile?
2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile has a molecular weight of 302.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanenitrile is sourced from PubChem (CID 64727338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).