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

C25H26N4O2 — CID 137291224

IUPAC2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cccc5ccccc45)C3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-31-22-13-11-21(12-14-22)29-25(30)26-24(27-29)20-9-5-15-28(17-20)16-19-8-4-7-18-6-2-3-10-23(18)19/h2-4,6-8,10-14,20H,5,9,15-17H2,1H3,(H,26,27,30)
InChIKeyGBPSFTHDMGCFIN-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.10
Rot. Bonds5

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

2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137291224) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137291224
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cccc5ccccc45)C3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-31-22-13-11-21(12-14-22)29-25(30)26-24(27-29)20-9-5-15-28(17-20)16-19-8-4-7-18-6-2-3-10-23(18)19/h2-4,6-8,10-14,20H,5,9,15-17H2,1H3,(H,26,27,30)
InChIKeyGBPSFTHDMGCFIN-UHFFFAOYSA-N
XLogP4.10
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137291224) is 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(Cc4cccc5ccccc45)C3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is GBPSFTHDMGCFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-31-22-13-11-21(12-14-22)29-25(30)26-24(27-29)20-9-5-15-28(17-20)16-19-8-4-7-18-6-2-3-10-23(18)19/h2-4,6-8,10-14,20H,5,9,15-17H2,1H3,(H,26,27,30).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 414.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).