1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde

C11H11N3O2 — CID 23138490

IUPAC1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)nn2)cc1
InChIInChI=1S/C11H11N3O2/c1-16-11-4-2-9(3-5-11)6-14-7-10(8-15)12-13-14/h2-5,7-8H,6H2,1H3
InChIKeyXLSWCFXSPAPENN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.15
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde

1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde (PubChem CID 23138490) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde
PubChem CID23138490
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)nn2)cc1
InChIInChI=1S/C11H11N3O2/c1-16-11-4-2-9(3-5-11)6-14-7-10(8-15)12-13-14/h2-5,7-8H,6H2,1H3
InChIKeyXLSWCFXSPAPENN-UHFFFAOYSA-N
XLogP1.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde (CID 23138490) is 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde is COc1ccc(Cn2cc(C=O)nn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is XLSWCFXSPAPENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11-4-2-9(3-5-11)6-14-7-10(8-15)12-13-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde?
1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 217.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 23138490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).