1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde

C12H13N3O — CID 66214567

IUPAC1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde
SMILESCc1cc(C)cc(Cn2cc(C=O)nn2)c1
InChIInChI=1S/C12H13N3O/c1-9-3-10(2)5-11(4-9)6-15-7-12(8-16)13-14-15/h3-5,7-8H,6H2,1-2H3
InChIKeyURSONRUHCWIQTD-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.76
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde

1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde (PubChem CID 66214567) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde
PubChem CID66214567
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde
SMILESCc1cc(C)cc(Cn2cc(C=O)nn2)c1
InChIInChI=1S/C12H13N3O/c1-9-3-10(2)5-11(4-9)6-15-7-12(8-16)13-14-15/h3-5,7-8H,6H2,1-2H3
InChIKeyURSONRUHCWIQTD-UHFFFAOYSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.76
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-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde (CID 66214567) is 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde is Cc1cc(C)cc(Cn2cc(C=O)nn2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is URSONRUHCWIQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-3-10(2)5-11(4-9)6-15-7-12(8-16)13-14-15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde?
1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).