5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde

C16H19N3O2 — CID 82210784

IUPAC5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H19N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-12(3)6-5-7-13(16)4/h5-7,9H,1,8,10H2,2-4H3
InChIKeyGTFMSVSUXJNUCF-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.86
Rot. Bonds6

About 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde

5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde (PubChem CID 82210784) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
PubChem CID82210784
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H19N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-12(3)6-5-7-13(16)4/h5-7,9H,1,8,10H2,2-4H3
InChIKeyGTFMSVSUXJNUCF-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde (CID 82210784) is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde is C=C(C)Cn1nnc(C=O)c1COc1c(C)cccc1C.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The InChIKey is GTFMSVSUXJNUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(2)8-19-15(14(9-20)17-18-19)10-21-16-12(3)6-5-7-13(16)4/h5-7,9H,1,8,10H2,2-4H3.
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde has a molecular weight of 285.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82210784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).