2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one

C26H26N4O2 — CID 90540453

IUPAC2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H26N4O2/c1-28-26(32)30(22-11-3-2-4-12-22)25(27-28)20-14-16-29(17-15-20)24(31)18-21-10-7-9-19-8-5-6-13-23(19)21/h2-13,20H,14-18H2,1H3
InChIKeyUJLXYYXXMVVZAZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.67
Rot. Bonds4

About 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one

2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540453) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540453
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H26N4O2/c1-28-26(32)30(22-11-3-2-4-12-22)25(27-28)20-14-16-29(17-15-20)24(31)18-21-10-7-9-19-8-5-6-13-23(19)21/h2-13,20H,14-18H2,1H3
InChIKeyUJLXYYXXMVVZAZ-UHFFFAOYSA-N
XLogP3.67
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
CID 90542420
5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56703636
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
N-(2-methoxyethyl)-4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90540574
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540523
N-methyl-2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793786
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 121115060
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 90542873
5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (CID 90540453) is 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is UJLXYYXXMVVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-28-26(32)30(22-11-3-2-4-12-22)25(27-28)20-14-16-29(17-15-20)24(31)18-21-10-7-9-19-8-5-6-13-23(19)21/h2-13,20H,14-18H2,1H3.
What are the key properties of 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 426.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).