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

C15H11ClN4O — CID 118735817

IUPAC1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cc(-c3ccccc3)cnc2Cl)nn1
InChIInChI=1S/C15H11ClN4O/c16-15-13(8-20-9-14(10-21)18-19-20)6-12(7-17-15)11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyNDTMSHGVMYQEBS-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.85
Rot. Bonds4

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

1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde (PubChem CID 118735817) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
PubChem CID118735817
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cc(-c3ccccc3)cnc2Cl)nn1
InChIInChI=1S/C15H11ClN4O/c16-15-13(8-20-9-14(10-21)18-19-20)6-12(7-17-15)11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyNDTMSHGVMYQEBS-UHFFFAOYSA-N
XLogP2.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.85
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-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde (CID 118735817) is 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2cc(-c3ccccc3)cnc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The InChIKey is NDTMSHGVMYQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c16-15-13(8-20-9-14(10-21)18-19-20)6-12(7-17-15)11-4-2-1-3-5-11/h1-7,9-10H,8H2.
What are the key properties of 1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
1-[(2-chloro-5-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde has a molecular weight of 298.73 g/mol, XLogP of 2.85, 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-phenyl-3-pyridinyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 118735817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).