5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

C16H20N4O — CID 82211058

IUPAC5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCc1ccccc1-c1c(C=O)nnn1CCN1CCCC1
InChIInChI=1S/C16H20N4O/c1-13-6-2-3-7-14(13)16-15(12-21)17-18-20(16)11-10-19-8-4-5-9-19/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeySFGBEBIZZRIPLS-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.16
Rot. Bonds5

About 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (PubChem CID 82211058) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
PubChem CID82211058
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCc1ccccc1-c1c(C=O)nnn1CCN1CCCC1
InChIInChI=1S/C16H20N4O/c1-13-6-2-3-7-14(13)16-15(12-21)17-18-20(16)11-10-19-8-4-5-9-19/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeySFGBEBIZZRIPLS-UHFFFAOYSA-N
XLogP2.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.16
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

5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211102
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211016
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173
5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208267
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 94936891
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
CID 94945333
1-cyclobutyl-5-(2-methylphenyl)triazol-4-amine
CID 105485933

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (CID 82211058) is 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is Cc1ccccc1-c1c(C=O)nnn1CCN1CCCC1.
What is the InChIKey of 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The InChIKey is SFGBEBIZZRIPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13-6-2-3-7-14(13)16-15(12-21)17-18-20(16)11-10-19-8-4-5-9-19/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde has a molecular weight of 284.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82211058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).