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

C14H24N4O2 — CID 110196077

IUPAC4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)C(C)C)C2)nn(C)c1=O
InChIInChI=1S/C14H24N4O2/c1-5-18-12(15-16(4)14(18)20)11-7-6-8-17(9-11)13(19)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyYKEPXCDNYWGJAK-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.96
Rot. Bonds3

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

4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 110196077) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID110196077
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(=O)C(C)C)C2)nn(C)c1=O
InChIInChI=1S/C14H24N4O2/c1-5-18-12(15-16(4)14(18)20)11-7-6-8-17(9-11)13(19)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyYKEPXCDNYWGJAK-UHFFFAOYSA-N
XLogP0.96
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 110196077) is 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(=O)C(C)C)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is YKEPXCDNYWGJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-18-12(15-16(4)14(18)20)11-7-6-8-17(9-11)13(19)10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 280.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 110196077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).