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

C12H20F3N5 — CID 64574727

IUPAC3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCC(C)(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-11(2,3)8(6-16)19-4-5-20-9(7-19)17-18-10(20)12(13,14)15/h8H,4-7,16H2,1-3H3
InChIKeyJHWLQJLEWRZSLI-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.49
Rot. Bonds2

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

3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (PubChem CID 64574727) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
PubChem CID64574727
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCC(C)(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-11(2,3)8(6-16)19-4-5-20-9(7-19)17-18-10(20)12(13,14)15/h8H,4-7,16H2,1-3H3
InChIKeyJHWLQJLEWRZSLI-UHFFFAOYSA-N
XLogP1.49
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (CID 64574727) is 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is CC(C)(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The InChIKey is JHWLQJLEWRZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-11(2,3)8(6-16)19-4-5-20-9(7-19)17-18-10(20)12(13,14)15/h8H,4-7,16H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is sourced from PubChem (CID 64574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).