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

C23H26N4O3 — CID 91890697

IUPAC3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-30-20-10-6-18(7-11-20)22(28)26-14-12-17(13-15-26)21-24-25-23(29)27(21)19-8-4-16(2)5-9-19/h4-11,17H,3,12-15H2,1-2H3,(H,25,29)
InChIKeyWAECIXXFCXBEEN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.29
Rot. Bonds5

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

3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890697) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890697
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-30-20-10-6-18(7-11-20)22(28)26-14-12-17(13-15-26)21-24-25-23(29)27(21)19-8-4-16(2)5-9-19/h4-11,17H,3,12-15H2,1-2H3,(H,25,29)
InChIKeyWAECIXXFCXBEEN-UHFFFAOYSA-N
XLogP3.29
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890697) is 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is CCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WAECIXXFCXBEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-30-20-10-6-18(7-11-20)22(28)26-14-12-17(13-15-26)21-24-25-23(29)27(21)19-8-4-16(2)5-9-19/h4-11,17H,3,12-15H2,1-2H3,(H,25,29).
What are the key properties of 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 406.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).