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

C25H26N4O2 — CID 137299420

IUPAC2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4cccc5ccccc45)CC3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-31-22-11-9-21(10-12-22)29-25(30)26-24(27-29)19-13-15-28(16-14-19)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,19H,13-17H2,1H3,(H,26,27,30)
InChIKeyMLNNTAIFYXMBRT-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.10
Rot. Bonds5

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

2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299420) 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-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299420
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4cccc5ccccc45)CC3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-31-22-11-9-21(10-12-22)29-25(30)26-24(27-29)19-13-15-28(16-14-19)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,19H,13-17H2,1H3,(H,26,27,30)
InChIKeyMLNNTAIFYXMBRT-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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Related Compounds

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299435
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299468
5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137291230
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299387
2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137291224
7-benzyl-2-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790764
2-(4-methoxyphenyl)-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299320
4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 137299394
3-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 137299526
2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788448

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299420) is 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4cccc5ccccc45)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is MLNNTAIFYXMBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-31-22-11-9-21(10-12-22)29-25(30)26-24(27-29)19-13-15-28(16-14-19)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,19H,13-17H2,1H3,(H,26,27,30).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-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-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).