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

C15H17ClN4O — CID 82211102

IUPAC5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(CCN2CCCC2)c1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c16-13-6-2-1-5-12(13)15-14(11-21)17-18-20(15)10-9-19-7-3-4-8-19/h1-2,5-6,11H,3-4,7-10H2
InChIKeyYXMVQYJGFHSSTA-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.51
Rot. Bonds5

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

5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (PubChem CID 82211102) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
PubChem CID82211102
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(CCN2CCCC2)c1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c16-13-6-2-1-5-12(13)15-14(11-21)17-18-20(15)10-9-19-7-3-4-8-19/h1-2,5-6,11H,3-4,7-10H2
InChIKeyYXMVQYJGFHSSTA-UHFFFAOYSA-N
XLogP2.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.51
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-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
CID 94943609
5-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94946381
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211016
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
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208267
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde (CID 82211102) is 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is O=Cc1nnn(CCN2CCCC2)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
The InChIKey is YXMVQYJGFHSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-13-6-2-1-5-12(13)15-14(11-21)17-18-20(15)10-9-19-7-3-4-8-19/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde?
5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde has a molecular weight of 304.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82211102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).