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

C12H20F3N5 — CID 64578269

IUPAC2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine
SMILESCCC(C)(CN)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-3-11(2,7-16)8-19-4-5-20-9(6-19)17-18-10(20)12(13,14)15/h3-8,16H2,1-2H3
InChIKeyPJHBTYQNOCHTOG-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.49
Rot. Bonds4

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

2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine (PubChem CID 64578269) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine
PubChem CID64578269
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine
SMILESCCC(C)(CN)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-3-11(2,7-16)8-19-4-5-20-9(6-19)17-18-10(20)12(13,14)15/h3-8,16H2,1-2H3
InChIKeyPJHBTYQNOCHTOG-UHFFFAOYSA-N
XLogP1.49
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine (CID 64578269) is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine is CCC(C)(CN)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine?
The InChIKey is PJHBTYQNOCHTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-3-11(2,7-16)8-19-4-5-20-9(6-19)17-18-10(20)12(13,14)15/h3-8,16H2,1-2H3.
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine?
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-amine is sourced from PubChem (CID 64578269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).