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

C26H32N4O3 — CID 91890551

IUPAC3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N4O3/c1-3-4-17-33-23-11-9-22(10-12-23)25(31)29-15-13-21(14-16-29)24-27-28-26(32)30(24)18-20-7-5-19(2)6-8-20/h5-12,21H,3-4,13-18H2,1-2H3,(H,28,32)
InChIKeyFLXPLVXIUNTLBE-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.13
Rot. Bonds8

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

3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91890551) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91890551
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N4O3/c1-3-4-17-33-23-11-9-22(10-12-23)25(31)29-15-13-21(14-16-29)24-27-28-26(32)30(24)18-20-7-5-19(2)6-8-20/h5-12,21H,3-4,13-18H2,1-2H3,(H,28,32)
InChIKeyFLXPLVXIUNTLBE-UHFFFAOYSA-N
XLogP4.13
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91890551) is 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is CCCCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FLXPLVXIUNTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-4-17-33-23-11-9-22(10-12-23)25(31)29-15-13-21(14-16-29)24-27-28-26(32)30(24)18-20-7-5-19(2)6-8-20/h5-12,21H,3-4,13-18H2,1-2H3,(H,28,32).
What are the key properties of 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 448.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).