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

C20H28N4O2 — CID 50955793

IUPAC2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCCO2)nc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C20H28N4O2/c25-20-23(15-18-8-4-5-13-26-18)22-19(14-16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-3,6-7,16,18,21H,4-5,8-15H2
InChIKeyZITMAYMJIDPGBJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.15
Rot. Bonds5

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

2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50955793) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50955793
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCCO2)nc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C20H28N4O2/c25-20-23(15-18-8-4-5-13-26-18)22-19(14-16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-3,6-7,16,18,21H,4-5,8-15H2
InChIKeyZITMAYMJIDPGBJ-UHFFFAOYSA-N
XLogP2.15
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50955793) is 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is O=c1n(CC2CCCCO2)nc(CC2CCNCC2)n1-c1ccccc1.
What is the InChIKey of 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is ZITMAYMJIDPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-20-23(15-18-8-4-5-13-26-18)22-19(14-16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-3,6-7,16,18,21H,4-5,8-15H2.
What are the key properties of 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 356.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50955793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).