1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one

C16H18F2N4O — CID 136554030

IUPAC1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCn2c(Cc3c(F)cccc3F)nnc2C1
InChIInChI=1S/C16H18F2N4O/c1-10(2)16(23)21-6-7-22-14(19-20-15(22)9-21)8-11-12(17)4-3-5-13(11)18/h3-5,10H,6-9H2,1-2H3
InChIKeyNGKDVEQNWPKAHL-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.15
Rot. Bonds3

About 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one

1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one (PubChem CID 136554030) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
PubChem CID136554030
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCn2c(Cc3c(F)cccc3F)nnc2C1
InChIInChI=1S/C16H18F2N4O/c1-10(2)16(23)21-6-7-22-14(19-20-15(22)9-21)8-11-12(17)4-3-5-13(11)18/h3-5,10H,6-9H2,1-2H3
InChIKeyNGKDVEQNWPKAHL-UHFFFAOYSA-N
XLogP2.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one (CID 136554030) is 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCn2c(Cc3c(F)cccc3F)nnc2C1.
What is the InChIKey of 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
The InChIKey is NGKDVEQNWPKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-10(2)16(23)21-6-7-22-14(19-20-15(22)9-21)8-11-12(17)4-3-5-13(11)18/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one?
1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one has a molecular weight of 320.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-difluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 136554030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).