3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H16N6O — CID 137214489

IUPAC3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1nccc(CNCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C11H16N6O/c1-7(2)10-13-4-3-8(14-10)5-12-6-9-15-11(18)17-16-9/h3-4,7,12H,5-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyRKJIPTZFKSQTQU-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.30
Rot. Bonds5

About 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137214489) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137214489
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)c1nccc(CNCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C11H16N6O/c1-7(2)10-13-4-3-8(14-10)5-12-6-9-15-11(18)17-16-9/h3-4,7,12H,5-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyRKJIPTZFKSQTQU-UHFFFAOYSA-N
XLogP0.30
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137214489) is 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)c1nccc(CNCc2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RKJIPTZFKSQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7(2)10-13-4-3-8(14-10)5-12-6-9-15-11(18)17-16-9/h3-4,7,12H,5-6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-propan-2-ylpyrimidin-4-yl)methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137214489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).