3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C12H9BrN4O — CID 135516978

IUPAC3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C12H9BrN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18)
InChIKeyACEXFRCTIMNTHQ-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.16
Rot. Bonds1

About 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135516978) has the molecular formula C12H9BrN4O and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135516978
Molecular FormulaC12H9BrN4O
Molecular Weight305.13 g/mol
Exact Mass304.00
IUPAC Name3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C12H9BrN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18)
InChIKeyACEXFRCTIMNTHQ-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135516978) is 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(-c3ccc(Br)cc3)n12.
What is the InChIKey of 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is ACEXFRCTIMNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18).
What are the key properties of 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 305.13 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135516978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).