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

C25H28N4O3 — CID 91890613

IUPAC4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-9-7-18(8-10-21)17-29-22(26-27-24(29)31)19-11-15-28(16-12-19)23(30)25(13-14-25)20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,31)
InChIKeyXHXYSPUFRVKEAK-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.07
Rot. Bonds6

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

4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890613) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890613
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-32-21-9-7-18(8-10-21)17-29-22(26-27-24(29)31)19-11-15-28(16-12-19)23(30)25(13-14-25)20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,31)
InChIKeyXHXYSPUFRVKEAK-UHFFFAOYSA-N
XLogP3.07
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890613) is 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is XHXYSPUFRVKEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-21-9-7-18(8-10-21)17-29-22(26-27-24(29)31)19-11-15-28(16-12-19)23(30)25(13-14-25)20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,31).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 432.52 g/mol, XLogP of 3.07, 6 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-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).