5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one

C11H14BrN5O — CID 66311068

IUPAC5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
SMILESCC(C)Cn1ncnc1Cn1cncc(Br)c1=O
InChIInChI=1S/C11H14BrN5O/c1-8(2)4-17-10(14-6-15-17)5-16-7-13-3-9(12)11(16)18/h3,6-8H,4-5H2,1-2H3
InChIKeyZISXQUZMTWIDBR-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.30
Rot. Bonds4

About 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one

5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one (PubChem CID 66311068) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
PubChem CID66311068
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC Name5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
SMILESCC(C)Cn1ncnc1Cn1cncc(Br)c1=O
InChIInChI=1S/C11H14BrN5O/c1-8(2)4-17-10(14-6-15-17)5-16-7-13-3-9(12)11(16)18/h3,6-8H,4-5H2,1-2H3
InChIKeyZISXQUZMTWIDBR-UHFFFAOYSA-N
XLogP1.30
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one (CID 66311068) is 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one is CC(C)Cn1ncnc1Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The InChIKey is ZISXQUZMTWIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c1-8(2)4-17-10(14-6-15-17)5-16-7-13-3-9(12)11(16)18/h3,6-8H,4-5H2,1-2H3.
What are the key properties of 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one has a molecular weight of 312.17 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66311068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).