5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C29H30N6O3 — CID 154658867

About 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658867) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658867
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccc(C#N)cc3)n2)c1
• InChI: InChI=1S/C29H30N6O3/c1-19-5-10-23(38-14-4-12-29(2,3)37)17-24(19)22-11-13-31-25(16-22)33-28(36)27-32-26(34-35-27)15-20-6-8-21(18-30)9-7-20/h5-11,13,16-17,37H,4,12,14-15H2,1-3H3,(H,31,33,36)(H,32,34,35)
• InChIKey: MGWKJOIISMXBOZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 136.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658867) is 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccc(C#N)cc3)n2)c1.

What is the InChIKey of 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is MGWKJOIISMXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-19-5-10-23(38-14-4-12-29(2,3)37)17-24(19)22-11-13-31-25(16-22)33-28(36)27-32-26(34-35-27)15-20-6-8-21(18-30)9-7-20/h5-11,13,16-17,37H,4,12,14-15H2,1-3H3,(H,31,33,36)(H,32,34,35).

What are the key properties of 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?

5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).