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

C25H30N4O2 — CID 91810006

IUPAC3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C25H30N4O2/c1-17-5-11-21(12-6-17)29-22(26-27-24(29)31)18-13-15-28(16-14-18)23(30)19-7-9-20(10-8-19)25(2,3)4/h5-12,18H,13-16H2,1-4H3,(H,27,31)
InChIKeyVZDQFOUAMIZELS-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.19
Rot. Bonds3

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

3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91810006) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91810006
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C25H30N4O2/c1-17-5-11-21(12-6-17)29-22(26-27-24(29)31)18-13-15-28(16-14-18)23(30)19-7-9-20(10-8-19)25(2,3)4/h5-12,18H,13-16H2,1-4H3,(H,27,31)
InChIKeyVZDQFOUAMIZELS-UHFFFAOYSA-N
XLogP4.19
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91810006) is 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VZDQFOUAMIZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-5-11-21(12-6-17)29-22(26-27-24(29)31)18-13-15-28(16-14-18)23(30)19-7-9-20(10-8-19)25(2,3)4/h5-12,18H,13-16H2,1-4H3,(H,27,31).
What are the key properties of 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 418.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).