5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C28H28N6O3 — CID 154658679

IUPAC5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(O)CCCOc1ccc(C#N)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1
InChIInChI=1S/C28H28N6O3/c1-28(2,36)12-6-14-37-22-10-9-21(18-29)23(17-22)20-11-13-30-24(16-20)32-27(35)26-31-25(33-34-26)15-19-7-4-3-5-8-19/h3-5,7-11,13,16-17,36H,6,12,14-15H2,1-2H3,(H,30,32,35)(H,31,33,34)
InChIKeyQCNZOIYICBLHMG-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.51
Rot. Bonds10

About 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658679) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658679
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(O)CCCOc1ccc(C#N)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1
InChIInChI=1S/C28H28N6O3/c1-28(2,36)12-6-14-37-22-10-9-21(18-29)23(17-22)20-11-13-30-24(16-20)32-27(35)26-31-25(33-34-26)15-19-7-4-3-5-8-19/h3-5,7-11,13,16-17,36H,6,12,14-15H2,1-2H3,(H,30,32,35)(H,31,33,34)
InChIKeyQCNZOIYICBLHMG-UHFFFAOYSA-N
XLogP4.51
TPSA136.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658728
5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658867
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
5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659059
5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658619
N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658663
5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658786
N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659029
5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658610
5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658855
5-benzyl-N-[4-[2-(2-hydroxyethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658593
5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 172726744

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658679) is 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(O)CCCOc1ccc(C#N)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1.
What is the InChIKey of 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QCNZOIYICBLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-28(2,36)12-6-14-37-22-10-9-21(18-29)23(17-22)20-11-13-30-24(16-20)32-27(35)26-31-25(33-34-26)15-19-7-4-3-5-8-19/h3-5,7-11,13,16-17,36H,6,12,14-15H2,1-2H3,(H,30,32,35)(H,31,33,34).
What are the key properties of 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).