1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde

C15H19N3O2 — CID 82209164

IUPAC1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(OCCn2nnc(C=O)c2C(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-11(2)15-14(10-19)16-17-18(15)8-9-20-13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGUDDMAHFLFKNAY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.60
Rot. Bonds6

About 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde

1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82209164) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82209164
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(OCCn2nnc(C=O)c2C(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-11(2)15-14(10-19)16-17-18(15)8-9-20-13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyGUDDMAHFLFKNAY-UHFFFAOYSA-N
XLogP2.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.60
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-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94944920
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde (CID 82209164) is 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde is Cc1ccc(OCCn2nnc(C=O)c2C(C)C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is GUDDMAHFLFKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)15-14(10-19)16-17-18(15)8-9-20-13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde?
1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82209164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).