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

C24H28N4O3 — CID 90541120

IUPAC2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccccc3Oc3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C24H28N4O3/c1-17(2)28-22(25-26(3)24(28)30)18-10-9-15-27(16-18)23(29)20-13-7-8-14-21(20)31-19-11-5-4-6-12-19/h4-8,11-14,17-18H,9-10,15-16H2,1-3H3
InChIKeyQTUYDMVMMGEPFW-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.97
Rot. Bonds5

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

2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541120) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541120
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccccc3Oc3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C24H28N4O3/c1-17(2)28-22(25-26(3)24(28)30)18-10-9-15-27(16-18)23(29)20-13-7-8-14-21(20)31-19-11-5-4-6-12-19/h4-8,11-14,17-18H,9-10,15-16H2,1-3H3
InChIKeyQTUYDMVMMGEPFW-UHFFFAOYSA-N
XLogP3.97
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541120) is 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3ccccc3Oc3ccccc3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is QTUYDMVMMGEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(2)28-22(25-26(3)24(28)30)18-10-9-15-27(16-18)23(29)20-13-7-8-14-21(20)31-19-11-5-4-6-12-19/h4-8,11-14,17-18H,9-10,15-16H2,1-3H3.
What are the key properties of 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 420.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).