1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde

C17H14ClN3O — CID 94943104

IUPAC1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)10-17-16(12-22)19-20-21(17)11-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyDGGHTHCPVIKMFC-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.38
Rot. Bonds5

About 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde

1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 94943104) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
PubChem CID94943104
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)10-17-16(12-22)19-20-21(17)11-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyDGGHTHCPVIKMFC-UHFFFAOYSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde (CID 94943104) is 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde is O=Cc1nnn(Cc2ccccc2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is DGGHTHCPVIKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-15-8-6-13(7-9-15)10-17-16(12-22)19-20-21(17)11-14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde?
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 311.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).