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

C16H20N4O3 — CID 137299440

IUPAC5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)N2CCC(c3nn(C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C16H20N4O3/c1-19-16(22)17-14(18-19)11-7-9-20(10-8-11)15(21)12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,17,18,22)
InChIKeyDBZSDMKADFSIEF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.14
Rot. Bonds3

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

5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137299440) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137299440
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)N2CCC(c3nn(C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C16H20N4O3/c1-19-16(22)17-14(18-19)11-7-9-20(10-8-11)15(21)12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,17,18,22)
InChIKeyDBZSDMKADFSIEF-UHFFFAOYSA-N
XLogP1.14
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137299440) is 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one is COc1ccc(C(=O)N2CCC(c3nn(C)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is DBZSDMKADFSIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-16(22)17-14(18-19)11-7-9-20(10-8-11)15(21)12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,17,18,22).
What are the key properties of 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 316.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).