5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde

C16H21N3O — CID 82208736

IUPAC5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1ccc(CCc2c(C=O)nnn2CC(C)C)cc1
InChIInChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyOCONMEPRZFEBLN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.84
Rot. Bonds6

About 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde

5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82208736) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82208736
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCc1ccc(CCc2c(C=O)nnn2CC(C)C)cc1
InChIInChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyOCONMEPRZFEBLN-UHFFFAOYSA-N
XLogP2.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
CID 82204671
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208709
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
[1-(3-methylbutyl)-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82208453
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde (CID 82208736) is 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde is Cc1ccc(CCc2c(C=O)nnn2CC(C)C)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is OCONMEPRZFEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)10-19-16(15(11-20)17-18-19)9-8-14-6-4-13(3)5-7-14/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde?
5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 271.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).