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

C11H15N5O — CID 115969414

IUPAC3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
SMILESCC(C)Cn1ncnc1Cn1cnccc1=O
InChIInChI=1S/C11H15N5O/c1-9(2)5-16-10(13-7-14-16)6-15-8-12-4-3-11(15)17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOXOSOGHRHJKURA-UHFFFAOYSA-N
MW233.28 g/mol
LogP0.54
Rot. Bonds4

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

3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one (PubChem CID 115969414) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
PubChem CID115969414
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
SMILESCC(C)Cn1ncnc1Cn1cnccc1=O
InChIInChI=1S/C11H15N5O/c1-9(2)5-16-10(13-7-14-16)6-15-8-12-4-3-11(15)17/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOXOSOGHRHJKURA-UHFFFAOYSA-N
XLogP0.54
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one (CID 115969414) is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one is CC(C)Cn1ncnc1Cn1cnccc1=O.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
The InChIKey is OXOSOGHRHJKURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-9(2)5-16-10(13-7-14-16)6-15-8-12-4-3-11(15)17/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one?
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one has a molecular weight of 233.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 115969414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).