N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

C24H24ClN5O2 — CID 46346157

About N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (PubChem CID 46346157) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
• PubChem CID: 46346157
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
• SMILES: Cc1cc(C)cc(-n2ccn3c(CCCC(=O)NCc4ccc(Cl)cc4)nnc3c2=O)c1
• InChI: InChI=1S/C24H24ClN5O2/c1-16-12-17(2)14-20(13-16)29-10-11-30-21(27-28-23(30)24(29)32)4-3-5-22(31)26-15-18-6-8-19(25)9-7-18/h6-14H,3-5,15H2,1-2H3,(H,26,31)
• InChIKey: ZBPWUJTYVCXEHS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (CID 46346157) is N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is Cc1cc(C)cc(-n2ccn3c(CCCC(=O)NCc4ccc(Cl)cc4)nnc3c2=O)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?

The InChIKey is ZBPWUJTYVCXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-16-12-17(2)14-20(13-16)29-10-11-30-21(27-28-23(30)24(29)32)4-3-5-22(31)26-15-18-6-8-19(25)9-7-18/h6-14H,3-5,15H2,1-2H3,(H,26,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?

N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide has a molecular weight of 449.94 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is sourced from PubChem (CID 46346157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).