5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one

C12H20N4O2 — CID 110196074

IUPAC5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(C)=O)C2)nn(C)c1=O
InChIInChI=1S/C12H20N4O2/c1-4-16-11(13-14(3)12(16)18)10-6-5-7-15(8-10)9(2)17/h10H,4-8H2,1-3H3
InChIKeyQCJCPFDUYNPGOI-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.33
Rot. Bonds2

About 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 110196074) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID110196074
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(C(C)=O)C2)nn(C)c1=O
InChIInChI=1S/C12H20N4O2/c1-4-16-11(13-14(3)12(16)18)10-6-5-7-15(8-10)9(2)17/h10H,4-8H2,1-3H3
InChIKeyQCJCPFDUYNPGOI-UHFFFAOYSA-N
XLogP0.33
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 110196074) is 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(C(C)=O)C2)nn(C)c1=O.
What is the InChIKey of 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QCJCPFDUYNPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-16-11(13-14(3)12(16)18)10-6-5-7-15(8-10)9(2)17/h10H,4-8H2,1-3H3.
What are the key properties of 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 252.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 110196074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).