5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde

C16H21N3O2 — CID 82208709

IUPAC5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1cccc(OCc2c(C=O)nnn2CC(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-7-5-6-12(3)13(16)4/h5-7,9,11H,8,10H2,1-4H3
InChIKeyILRSZIDKMWLLCN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.94
Rot. Bonds6

About 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde

5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82208709) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82208709
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1cccc(OCc2c(C=O)nnn2CC(C)C)c1C
InChIInChI=1S/C16H21N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-7-5-6-12(3)13(16)4/h5-7,9,11H,8,10H2,1-4H3
InChIKeyILRSZIDKMWLLCN-UHFFFAOYSA-N
XLogP2.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210784
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359
5-[(2,3-dimethylphenoxy)methyl]-2-methyltetrazole
CID 107055284
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144856
5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208267
4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine
CID 84759019

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde (CID 82208709) is 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde is Cc1cccc(OCc2c(C=O)nnn2CC(C)C)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is ILRSZIDKMWLLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-7-5-6-12(3)13(16)4/h5-7,9,11H,8,10H2,1-4H3.
What are the key properties of 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).