1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde

C14H14ClN3O — CID 82196337

IUPAC1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCc1ccc(Cl)cc1-n1nnc(C=O)c1C1CCC1
InChIInChI=1S/C14H14ClN3O/c1-9-5-6-11(15)7-13(9)18-14(10-3-2-4-10)12(8-19)16-17-18/h5-8,10H,2-4H2,1H3
InChIKeyUFTWUPISJXUUTC-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.31
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde

1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde (PubChem CID 82196337) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
PubChem CID82196337
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCc1ccc(Cl)cc1-n1nnc(C=O)c1C1CCC1
InChIInChI=1S/C14H14ClN3O/c1-9-5-6-11(15)7-13(9)18-14(10-3-2-4-10)12(8-19)16-17-18/h5-8,10H,2-4H2,1H3
InChIKeyUFTWUPISJXUUTC-UHFFFAOYSA-N
XLogP3.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.31
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

1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 94937951
1-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82196334
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanol
CID 82195237
5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
5-cyclobutyl-1-[4-(dimethylamino)phenyl]triazole-4-carbaldehyde
CID 82199682
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
[1-(5-chloro-2-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82196348

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde (CID 82196337) is 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde is Cc1ccc(Cl)cc1-n1nnc(C=O)c1C1CCC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The InChIKey is UFTWUPISJXUUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-5-6-11(15)7-13(9)18-14(10-3-2-4-10)12(8-19)16-17-18/h5-8,10H,2-4H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde has a molecular weight of 275.74 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde is sourced from PubChem (CID 82196337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).