2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H9BrN4O2 — CID 66273683

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2
InChIKeySQQVPCSKWXAEKQ-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.54
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66273683) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66273683
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2
InChIKeySQQVPCSKWXAEKQ-UHFFFAOYSA-N
XLogP1.54
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66273683) is 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(Cn1nc2cnccn2c1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is SQQVPCSKWXAEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c14-10-3-1-9(2-4-10)11(19)8-18-13(20)17-6-5-15-7-12(17)16-18/h1-7H,8H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 333.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66273683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).