1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde

C15H19N3O2 — CID 82209076

IUPAC1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCOc1cccc(C)c1
InChIInChI=1S/C15H19N3O2/c1-3-5-15-14(11-19)16-17-18(15)8-9-20-13-7-4-6-12(2)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyADJAYVIMKNIWLF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.43
Rot. Bonds7

About 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde

1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde (PubChem CID 82209076) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
PubChem CID82209076
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCOc1cccc(C)c1
InChIInChI=1S/C15H19N3O2/c1-3-5-15-14(11-19)16-17-18(15)8-9-20-13-7-4-6-12(2)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChIKeyADJAYVIMKNIWLF-UHFFFAOYSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
[1-[2-(3-methylphenoxy)ethyl]-5-propyltriazol-4-yl]methanamine
CID 82209115
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
[5-(methoxymethyl)-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209124
1-[2-(3-chlorophenoxy)ethyl]-5-propyltriazol-4-amine
CID 79542672
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde (CID 82209076) is 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1CCOc1cccc(C)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde?
The InChIKey is ADJAYVIMKNIWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-5-15-14(11-19)16-17-18(15)8-9-20-13-7-4-6-12(2)10-13/h4,6-7,10-11H,3,5,8-9H2,1-2H3.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde?
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82209076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).