5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C20H24N4O2 — CID 56711330

IUPAC5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCN(Cc3ccoc3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H24N4O2/c1-22-20(25)24(18-5-3-2-4-6-18)19(21-22)13-16-7-10-23(11-8-16)14-17-9-12-26-15-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
InChIKeyVZZCUWVGJOTVHV-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.62
Rot. Bonds5

About 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 56711330) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID56711330
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCN(Cc3ccoc3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H24N4O2/c1-22-20(25)24(18-5-3-2-4-6-18)19(21-22)13-16-7-10-23(11-8-16)14-17-9-12-26-15-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
InChIKeyVZZCUWVGJOTVHV-UHFFFAOYSA-N
XLogP2.62
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 56711330) is 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(CC2CCN(Cc3ccoc3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is VZZCUWVGJOTVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-22-20(25)24(18-5-3-2-4-6-18)19(21-22)13-16-7-10-23(11-8-16)14-17-9-12-26-15-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3.
What are the key properties of 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 352.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).