3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde

C11H11N3O2 — CID 155653362

IUPAC3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde
SMILESCCc1n[nH]nc1Oc1cccc(C=O)c1
InChIInChI=1S/C11H11N3O2/c1-2-10-11(13-14-12-10)16-9-5-3-4-8(6-9)7-15/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyWIPKFWWJQVOSQV-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.97
Rot. Bonds4

About 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde

3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde (PubChem CID 155653362) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde
PubChem CID155653362
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde
SMILESCCc1n[nH]nc1Oc1cccc(C=O)c1
InChIInChI=1S/C11H11N3O2/c1-2-10-11(13-14-12-10)16-9-5-3-4-8(6-9)7-15/h3-7H,2H2,1H3,(H,12,13,14)
InChIKeyWIPKFWWJQVOSQV-UHFFFAOYSA-N
XLogP1.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
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 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde?
The IUPAC name of 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde (CID 155653362) is 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde.
What is the SMILES notation for 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde?
The canonical SMILES for 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde is CCc1n[nH]nc1Oc1cccc(C=O)c1.
What is the InChIKey of 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde?
The InChIKey is WIPKFWWJQVOSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-10-11(13-14-12-10)16-9-5-3-4-8(6-9)7-15/h3-7H,2H2,1H3,(H,12,13,14).
What are the key properties of 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde?
3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde has a molecular weight of 217.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-2H-triazol-4-yl)oxy]benzaldehyde is sourced from PubChem (CID 155653362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).