1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

C16H19N3O3 — CID 82209097

IUPAC1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESCc1cccc(OCCn2nnc(C=O)c2C2CCCO2)c1
InChIInChI=1S/C16H19N3O3/c1-12-4-2-5-13(10-12)21-9-7-19-16(14(11-20)17-18-19)15-6-3-8-22-15/h2,4-5,10-11,15H,3,6-9H2,1H3
InChIKeyUZGGWOBJPUTEND-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.33
Rot. Bonds6

About 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (PubChem CID 82209097) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
PubChem CID82209097
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESCc1cccc(OCCn2nnc(C=O)c2C2CCCO2)c1
InChIInChI=1S/C16H19N3O3/c1-12-4-2-5-13(10-12)21-9-7-19-16(14(11-20)17-18-19)15-6-3-8-22-15/h2,4-5,10-11,15H,3,6-9H2,1H3
InChIKeyUZGGWOBJPUTEND-UHFFFAOYSA-N
XLogP2.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194
[5-cyclobutyl-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanol
CID 82209110
[5-cyclohexyl-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanol
CID 94944899
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82197895
9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712519
[5-(methoxymethyl)-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209124
[1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazol-4-yl]methanol
CID 94944919
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (CID 82209097) is 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is Cc1cccc(OCCn2nnc(C=O)c2C2CCCO2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The InChIKey is UZGGWOBJPUTEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12-4-2-5-13(10-12)21-9-7-19-16(14(11-20)17-18-19)15-6-3-8-22-15/h2,4-5,10-11,15H,3,6-9H2,1H3.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde has a molecular weight of 301.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82209097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).