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

C16H14BrFN4O — CID 163405761

IUPAC7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(c1cccc3cc(Br)cc(F)c13)C2
InChIInChI=1S/C16H14BrFN4O/c1-20-16(23)22-6-5-21(9-14(22)19-20)13-4-2-3-10-7-11(17)8-12(18)15(10)13/h2-4,7-8H,5-6,9H2,1H3
InChIKeyQOQLEDZGKYAKDA-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.66
Rot. Bonds1

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

7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 163405761) has the molecular formula C16H14BrFN4O and a molecular weight of 377.22 g/mol. Its IUPAC name is 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID163405761
Molecular FormulaC16H14BrFN4O
Molecular Weight377.22 g/mol
Exact Mass376.03
IUPAC Name7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(c1cccc3cc(Br)cc(F)c13)C2
InChIInChI=1S/C16H14BrFN4O/c1-20-16(23)22-6-5-21(9-14(22)19-20)13-4-2-3-10-7-11(17)8-12(18)15(10)13/h2-4,7-8H,5-6,9H2,1H3
InChIKeyQOQLEDZGKYAKDA-UHFFFAOYSA-N
XLogP2.66
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 163405761) is 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cn1nc2n(c1=O)CCN(c1cccc3cc(Br)cc(F)c13)C2.
What is the InChIKey of 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is QOQLEDZGKYAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O/c1-20-16(23)22-6-5-21(9-14(22)19-20)13-4-2-3-10-7-11(17)8-12(18)15(10)13/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 377.22 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 163405761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).