2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C19H26N4O2 — CID 50969966

IUPAC2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C19H26N4O2/c24-19-22(14-17-7-4-12-25-17)21-18(13-15-8-10-20-11-9-15)23(19)16-5-2-1-3-6-16/h1-3,5-6,15,17,20H,4,7-14H2
InChIKeyGRRQBCOFGXZNHZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.76
Rot. Bonds5

About 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50969966) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50969966
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C19H26N4O2/c24-19-22(14-17-7-4-12-25-17)21-18(13-15-8-10-20-11-9-15)23(19)16-5-2-1-3-6-16/h1-3,5-6,15,17,20H,4,7-14H2
InChIKeyGRRQBCOFGXZNHZ-UHFFFAOYSA-N
XLogP1.76
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50969966) is 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is O=c1n(CC2CCCO2)nc(CC2CCNCC2)n1-c1ccccc1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is GRRQBCOFGXZNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c24-19-22(14-17-7-4-12-25-17)21-18(13-15-8-10-20-11-9-15)23(19)16-5-2-1-3-6-16/h1-3,5-6,15,17,20H,4,7-14H2.
What are the key properties of 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 342.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50969966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).