1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde

C12H13N3O3 — CID 66216205

IUPAC1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde
SMILESCOc1ccc(OCCn2cc(C=O)nn2)cc1
InChIInChI=1S/C12H13N3O3/c1-17-11-2-4-12(5-3-11)18-7-6-15-8-10(9-16)13-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyGVXKOGGTONAOLV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde

1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 66216205) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde
PubChem CID66216205
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde
SMILESCOc1ccc(OCCn2cc(C=O)nn2)cc1
InChIInChI=1S/C12H13N3O3/c1-17-11-2-4-12(5-3-11)18-7-6-15-8-10(9-16)13-14-15/h2-5,8-9H,6-7H2,1H3
InChIKeyGVXKOGGTONAOLV-UHFFFAOYSA-N
XLogP1.18
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde (CID 66216205) is 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde is COc1ccc(OCCn2cc(C=O)nn2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is GVXKOGGTONAOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-17-11-2-4-12(5-3-11)18-7-6-15-8-10(9-16)13-14-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde?
1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 247.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).