5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C18H26N4O3 — CID 90541270

IUPAC5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1cc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c(C)o1
InChIInChI=1S/C18H26N4O3/c1-11(2)22-16(19-20(5)18(22)24)14-7-6-8-21(10-14)17(23)15-9-12(3)25-13(15)4/h9,11,14H,6-8,10H2,1-5H3
InChIKeyVGTJPYQOEYCNRX-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.39
Rot. Bonds3

About 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541270) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541270
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1cc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c(C)o1
InChIInChI=1S/C18H26N4O3/c1-11(2)22-16(19-20(5)18(22)24)14-7-6-8-21(10-14)17(23)15-9-12(3)25-13(15)4/h9,11,14H,6-8,10H2,1-5H3
InChIKeyVGTJPYQOEYCNRX-UHFFFAOYSA-N
XLogP2.39
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541270) is 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is Cc1cc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c(C)o1.
What is the InChIKey of 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is VGTJPYQOEYCNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11(2)22-16(19-20(5)18(22)24)14-7-6-8-21(10-14)17(23)15-9-12(3)25-13(15)4/h9,11,14H,6-8,10H2,1-5H3.
What are the key properties of 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 346.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).