1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde

C13H16N4O — CID 162427091

IUPAC1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
SMILESCCN(CC)c1ccc(-n2cc(C=O)nn2)cc1
InChIInChI=1S/C13H16N4O/c1-3-16(4-2)12-5-7-13(8-6-12)17-9-11(10-18)14-15-17/h5-10H,3-4H2,1-2H3
InChIKeyUEEDOVXNCREBGN-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.93
Rot. Bonds5

About 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde

1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde (PubChem CID 162427091) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
PubChem CID162427091
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
SMILESCCN(CC)c1ccc(-n2cc(C=O)nn2)cc1
InChIInChI=1S/C13H16N4O/c1-3-16(4-2)12-5-7-13(8-6-12)17-9-11(10-18)14-15-17/h5-10H,3-4H2,1-2H3
InChIKeyUEEDOVXNCREBGN-UHFFFAOYSA-N
XLogP1.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde (CID 162427091) is 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde is CCN(CC)c1ccc(-n2cc(C=O)nn2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde?
The InChIKey is UEEDOVXNCREBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-16(4-2)12-5-7-13(8-6-12)17-9-11(10-18)14-15-17/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde?
1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde has a molecular weight of 244.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 162427091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).