3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one

C26H28N4O2 — CID 139511991

IUPAC3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one
SMILESCc1c(O)c(=O)ccn1CCCCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C26H28N4O2/c1-20-26(32)25(31)15-18-29(20)16-7-2-3-8-17-30-19-24(27-28-30)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-6,9-15,18-19,32H,2-3,7-8,16-17H2,1H3
InChIKeyFRHHNYBCBPOLQI-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.05
Rot. Bonds9

About 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one

3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one (PubChem CID 139511991) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one
PubChem CID139511991
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one
SMILESCc1c(O)c(=O)ccn1CCCCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C26H28N4O2/c1-20-26(32)25(31)15-18-29(20)16-7-2-3-8-17-30-19-24(27-28-30)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-6,9-15,18-19,32H,2-3,7-8,16-17H2,1H3
InChIKeyFRHHNYBCBPOLQI-UHFFFAOYSA-N
XLogP5.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one (CID 139511991) is 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one is Cc1c(O)c(=O)ccn1CCCCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one?
The InChIKey is FRHHNYBCBPOLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-20-26(32)25(31)15-18-29(20)16-7-2-3-8-17-30-19-24(27-28-30)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-6,9-15,18-19,32H,2-3,7-8,16-17H2,1H3.
What are the key properties of 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one?
3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one has a molecular weight of 428.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-[6-[4-(4-phenylphenyl)triazol-1-yl]hexyl]pyridin-4-one is sourced from PubChem (CID 139511991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).