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

C25H30N4O3 — CID 91890620

IUPAC4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCC(C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(OC)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-3-22(19-7-5-4-6-8-19)24(30)28-15-13-20(14-16-28)23-26-27-25(31)29(23)17-18-9-11-21(32-2)12-10-18/h4-12,20,22H,3,13-17H2,1-2H3,(H,27,31)
InChIKeyINRIUMNYZOCVGY-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.53
Rot. Bonds7

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

4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890620) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890620
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCC(C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(OC)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-3-22(19-7-5-4-6-8-19)24(30)28-15-13-20(14-16-28)23-26-27-25(31)29(23)17-18-9-11-21(32-2)12-10-18/h4-12,20,22H,3,13-17H2,1-2H3,(H,27,31)
InChIKeyINRIUMNYZOCVGY-UHFFFAOYSA-N
XLogP3.53
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809898
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 50980953
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91890551
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890620) is 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCC(C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(OC)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is INRIUMNYZOCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-22(19-7-5-4-6-8-19)24(30)28-15-13-20(14-16-28)23-26-27-25(31)29(23)17-18-9-11-21(32-2)12-10-18/h4-12,20,22H,3,13-17H2,1-2H3,(H,27,31).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 434.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).