1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde

C15H10ClFN4O — CID 118735819

IUPAC1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cc(-c3ccc(F)cc3)cnc2Cl)nn1
InChIInChI=1S/C15H10ClFN4O/c16-15-12(7-21-8-14(9-22)19-20-21)5-11(6-18-15)10-1-3-13(17)4-2-10/h1-6,8-9H,7H2
InChIKeyPGHFIQUAGGRENX-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.99
Rot. Bonds4

About 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde

1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde (PubChem CID 118735819) has the molecular formula C15H10ClFN4O and a molecular weight of 316.72 g/mol. Its IUPAC name is 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
PubChem CID118735819
Molecular FormulaC15H10ClFN4O
Molecular Weight316.72 g/mol
Exact Mass316.05
IUPAC Name1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cc(-c3ccc(F)cc3)cnc2Cl)nn1
InChIInChI=1S/C15H10ClFN4O/c16-15-12(7-21-8-14(9-22)19-20-21)5-11(6-18-15)10-1-3-13(17)4-2-10/h1-6,8-9H,7H2
InChIKeyPGHFIQUAGGRENX-UHFFFAOYSA-N
XLogP2.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde (CID 118735819) is 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2cc(-c3ccc(F)cc3)cnc2Cl)nn1.
What is the InChIKey of 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The InChIKey is PGHFIQUAGGRENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O/c16-15-12(7-21-8-14(9-22)19-20-21)5-11(6-18-15)10-1-3-13(17)4-2-10/h1-6,8-9H,7H2.
What are the key properties of 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde has a molecular weight of 316.72 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(4-fluorophenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 118735819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).