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

C24H28N4O3 — CID 91890676

IUPAC3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17-3-8-20(9-4-17)28-23(25-26-24(28)30)19-13-15-27(16-14-19)22(29)12-7-18-5-10-21(31-2)11-6-18/h3-6,8-11,19H,7,12-16H2,1-2H3,(H,26,30)
InChIKeyZLCWPCGDLIFNNO-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.22
Rot. Bonds6

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

3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890676) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890676
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17-3-8-20(9-4-17)28-23(25-26-24(28)30)19-13-15-27(16-14-19)22(29)12-7-18-5-10-21(31-2)11-6-18/h3-6,8-11,19H,7,12-16H2,1-2H3,(H,26,30)
InChIKeyZLCWPCGDLIFNNO-UHFFFAOYSA-N
XLogP3.22
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890676) is 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(CCC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZLCWPCGDLIFNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17-3-8-20(9-4-17)28-23(25-26-24(28)30)19-13-15-27(16-14-19)22(29)12-7-18-5-10-21(31-2)11-6-18/h3-6,8-11,19H,7,12-16H2,1-2H3,(H,26,30).
What are the key properties of 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 420.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).