5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

C17H22N4O2 — CID 94946173

IUPAC5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)nnn2CCN2CCCC2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-15-6-4-14(5-7-15)12-17-16(13-22)18-19-21(17)11-10-20-8-2-3-9-20/h4-7,13H,2-3,8-12H2,1H3
InChIKeyQSZCJPGTGGAAFQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.79
Rot. Bonds7

About 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde

5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (PubChem CID 94946173) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
PubChem CID94946173
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)nnn2CCN2CCCC2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-15-6-4-14(5-7-15)12-17-16(13-22)18-19-21(17)11-10-20-8-2-3-9-20/h4-7,13H,2-3,8-12H2,1H3
InChIKeyQSZCJPGTGGAAFQ-UHFFFAOYSA-N
XLogP1.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211016
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
[5-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanol
CID 82211092
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211102
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (CID 94946173) is 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is COc1ccc(Cc2c(C=O)nnn2CCN2CCCC2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The InChIKey is QSZCJPGTGGAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-15-6-4-14(5-7-15)12-17-16(13-22)18-19-21(17)11-10-20-8-2-3-9-20/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde has a molecular weight of 314.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94946173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).