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

C21H26N4O2 — CID 56701046

IUPAC4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1ccc(CN2CCC(c3nn(C)c(=O)n3Cc3ccccc3)CC2)o1
InChIInChI=1S/C21H26N4O2/c1-16-8-9-19(27-16)15-24-12-10-18(11-13-24)20-22-23(2)21(26)25(20)14-17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3
InChIKeyMPDFSFWUWUXFSI-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.91
Rot. Bonds5

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

4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 56701046) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID56701046
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1ccc(CN2CCC(c3nn(C)c(=O)n3Cc3ccccc3)CC2)o1
InChIInChI=1S/C21H26N4O2/c1-16-8-9-19(27-16)15-24-12-10-18(11-13-24)20-22-23(2)21(26)25(20)14-17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3
InChIKeyMPDFSFWUWUXFSI-UHFFFAOYSA-N
XLogP2.91
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 56701046) is 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is Cc1ccc(CN2CCC(c3nn(C)c(=O)n3Cc3ccccc3)CC2)o1.
What is the InChIKey of 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is MPDFSFWUWUXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16-8-9-19(27-16)15-24-12-10-18(11-13-24)20-22-23(2)21(26)25(20)14-17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3.
What are the key properties of 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 366.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56701046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).