7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C11H9BrN4O — CID 3567101

IUPAC7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2cccc(Br)c2)n2ncnc2N1
InChIInChI=1S/C11H9BrN4O/c12-8-3-1-2-7(4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17)
InChIKeyKTTRIKWNFSDBMB-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.97
Rot. Bonds1

About 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 3567101) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID3567101
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2cccc(Br)c2)n2ncnc2N1
InChIInChI=1S/C11H9BrN4O/c12-8-3-1-2-7(4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17)
InChIKeyKTTRIKWNFSDBMB-UHFFFAOYSA-N
XLogP1.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 3567101) is 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1CC(c2cccc(Br)c2)n2ncnc2N1.
What is the InChIKey of 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is KTTRIKWNFSDBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O/c12-8-3-1-2-7(4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17).
What are the key properties of 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 293.12 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 3567101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).