5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde

C17H14ClN3O — CID 94943609

IUPAC5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
SMILESCc1ccccc1Cn1nnc(C=O)c1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O/c1-12-6-2-3-7-13(12)10-21-17(16(11-22)19-20-21)14-8-4-5-9-15(14)18/h2-9,11H,10H2,1H3
InChIKeyMGMDMAAVWCKSFA-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.77
Rot. Bonds4

About 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde

5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde (PubChem CID 94943609) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
PubChem CID94943609
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
SMILESCc1ccccc1Cn1nnc(C=O)c1-c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O/c1-12-6-2-3-7-13(12)10-21-17(16(11-22)19-20-21)14-8-4-5-9-15(14)18/h2-9,11H,10H2,1H3
InChIKeyMGMDMAAVWCKSFA-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
5-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94946381
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211102
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
[5-(2-chlorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 94943191

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde (CID 94943609) is 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde is Cc1ccccc1Cn1nnc(C=O)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is MGMDMAAVWCKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-12-6-2-3-7-13(12)10-21-17(16(11-22)19-20-21)14-8-4-5-9-15(14)18/h2-9,11H,10H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde?
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 311.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94943609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).