5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C28H31N5O3 — CID 154658775

About 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658775) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658775
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(OCCOC(C)(C)C)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
• InChI: InChI=1S/C28H31N5O3/c1-19-10-11-22(35-14-15-36-28(2,3)4)18-23(19)21-12-13-29-24(17-21)31-27(34)26-30-25(32-33-26)16-20-8-6-5-7-9-20/h5-13,17-18H,14-16H2,1-4H3,(H,29,31,34)(H,30,32,33)
• InChIKey: LRZRCSMYOFIXLH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658775) is 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCOC(C)(C)C)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.

What is the InChIKey of 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is LRZRCSMYOFIXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19-10-11-22(35-14-15-36-28(2,3)4)18-23(19)21-12-13-29-24(17-21)31-27(34)26-30-25(32-33-26)16-20-8-6-5-7-9-20/h5-13,17-18H,14-16H2,1-4H3,(H,29,31,34)(H,30,32,33).

What are the key properties of 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).