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

C12H20F3N5 — CID 116535328

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCn2cnnc2C1
InChIInChI=1S/C12H20F3N5/c1-11(8-16,3-2-4-12(13,14)15)20-6-5-19-9-17-18-10(19)7-20/h9H,2-8,16H2,1H3
InChIKeySJDFLVWXMFRNHM-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.54
Rot. Bonds5

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (PubChem CID 116535328) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
PubChem CID116535328
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCC(CN)(CCCC(F)(F)F)N1CCn2cnnc2C1
InChIInChI=1S/C12H20F3N5/c1-11(8-16,3-2-4-12(13,14)15)20-6-5-19-9-17-18-10(19)7-20/h9H,2-8,16H2,1H3
InChIKeySJDFLVWXMFRNHM-UHFFFAOYSA-N
XLogP1.54
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (CID 116535328) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine is CC(CN)(CCCC(F)(F)F)N1CCn2cnnc2C1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The InChIKey is SJDFLVWXMFRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-11(8-16,3-2-4-12(13,14)15)20-6-5-19-9-17-18-10(19)7-20/h9H,2-8,16H2,1H3.
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6,6,6-trifluoro-2-methylhexan-1-amine is sourced from PubChem (CID 116535328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).