4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

C17H26N6O — CID 56705290

IUPAC4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)n1
InChIInChI=1S/C17H26N6O/c1-4-15-18-9-8-14(19-15)12-22-10-6-7-13(11-22)16-20-21(3)17(24)23(16)5-2/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyYPKJYZXYTRMWHA-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.33
Rot. Bonds5

About 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56705290) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56705290
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)n1
InChIInChI=1S/C17H26N6O/c1-4-15-18-9-8-14(19-15)12-22-10-6-7-13(11-22)16-20-21(3)17(24)23(16)5-2/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyYPKJYZXYTRMWHA-UHFFFAOYSA-N
XLogP1.33
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56705290) is 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCc1nccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)n1.
What is the InChIKey of 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is YPKJYZXYTRMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-15-18-9-8-14(19-15)12-22-10-6-7-13(11-22)16-20-21(3)17(24)23(16)5-2/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 330.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56705290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).