5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde

C16H19N3O2 — CID 82209194

IUPAC5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
SMILESCc1ccc(OCCn2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-5-7-14(8-6-12)21-10-9-19-16(13-3-2-4-13)15(11-20)17-18-19/h5-8,11,13H,2-4,9-10H2,1H3
InChIKeyDTRHGWNYIHPGBC-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.75
Rot. Bonds6

About 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde

5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 82209194) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
PubChem CID82209194
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
SMILESCc1ccc(OCCn2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-5-7-14(8-6-12)21-10-9-19-16(13-3-2-4-13)15(11-20)17-18-19/h5-8,11,13H,2-4,9-10H2,1H3
InChIKeyDTRHGWNYIHPGBC-UHFFFAOYSA-N
XLogP2.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.75
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-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209164
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
CID 94945333
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-cyclopropyl-1-(2-ethoxyethyl)triazole-4-carbaldehyde
CID 165441845
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
[5-cyclobutyl-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanol
CID 82209110
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
[5-cyclohexyl-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanol
CID 94944899
1-[2-(4-chlorophenoxy)ethyl]-5-cyclopropyltriazol-4-amine
CID 79548359

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde (CID 82209194) is 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde is Cc1ccc(OCCn2nnc(C=O)c2C2CCC2)cc1.
What is the InChIKey of 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is DTRHGWNYIHPGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-5-7-14(8-6-12)21-10-9-19-16(13-3-2-4-13)15(11-20)17-18-19/h5-8,11,13H,2-4,9-10H2,1H3.
What are the key properties of 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde?
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 285.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82209194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).