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

C22H26N4O3 — CID 137291226

IUPAC2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCCC(c3nn(-c4ccc(OC)cc4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C22H26N4O3/c1-28-19-9-5-16(6-10-19)14-25-13-3-4-17(15-25)21-23-22(27)26(24-21)18-7-11-20(29-2)12-8-18/h5-12,17H,3-4,13-15H2,1-2H3,(H,23,24,27)
InChIKeyQCUAQNFPNOZIFM-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.96
Rot. Bonds6

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

2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137291226) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137291226
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCCC(c3nn(-c4ccc(OC)cc4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C22H26N4O3/c1-28-19-9-5-16(6-10-19)14-25-13-3-4-17(15-25)21-23-22(27)26(24-21)18-7-11-20(29-2)12-8-18/h5-12,17H,3-4,13-15H2,1-2H3,(H,23,24,27)
InChIKeyQCUAQNFPNOZIFM-UHFFFAOYSA-N
XLogP2.96
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137291226) is 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is COc1ccc(CN2CCCC(c3nn(-c4ccc(OC)cc4)c(=O)[nH]3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is QCUAQNFPNOZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-19-9-5-16(6-10-19)14-25-13-3-4-17(15-25)21-23-22(27)26(24-21)18-7-11-20(29-2)12-8-18/h5-12,17H,3-4,13-15H2,1-2H3,(H,23,24,27).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 394.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).