3-[3-(triazol-2-yl)phenyl]butanal

C12H13N3O — CID 117306812

IUPAC3-[3-(triazol-2-yl)phenyl]butanal
SMILESCC(CC=O)c1cccc(-n2nccn2)c1
InChIInChI=1S/C12H13N3O/c1-10(5-8-16)11-3-2-4-12(9-11)15-13-6-7-14-15/h2-4,6-10H,5H2,1H3
InChIKeyQSHLKXWMCYCJSW-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.96
Rot. Bonds4

About 3-[3-(triazol-2-yl)phenyl]butanal

3-[3-(triazol-2-yl)phenyl]butanal (PubChem CID 117306812) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[3-(triazol-2-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[3-(triazol-2-yl)phenyl]butanal
PubChem CID117306812
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[3-(triazol-2-yl)phenyl]butanal
SMILESCC(CC=O)c1cccc(-n2nccn2)c1
InChIInChI=1S/C12H13N3O/c1-10(5-8-16)11-3-2-4-12(9-11)15-13-6-7-14-15/h2-4,6-10H,5H2,1H3
InChIKeyQSHLKXWMCYCJSW-UHFFFAOYSA-N
XLogP1.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(triazol-2-yl)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal
CID 117438638
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
(3R)-3-phenylbutanal
CID 10877278
3-pyridin-3-ylbutanal
CID 12727117
2-hydroxy-2-[3-(triazol-2-yl)phenyl]acetic acid
CID 117311807
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
methyl 2-hydroxy-2-[3-(triazol-2-yl)phenyl]acetate
CID 117337590
(3R)-3-quinolin-7-ylbutanal
CID 59922967
3-[3-(2-cyclopropylethenyl)phenyl]butanal
CID 140797915
ethane;2-(3-ethylphenyl)triazole
CID 144607223
3-(3-piperidin-4-ylphenyl)butanal
CID 117334938
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168

Frequently Asked Questions

What is the IUPAC name of 3-[3-(triazol-2-yl)phenyl]butanal?
The IUPAC name of 3-[3-(triazol-2-yl)phenyl]butanal (CID 117306812) is 3-[3-(triazol-2-yl)phenyl]butanal.
What is the SMILES notation for 3-[3-(triazol-2-yl)phenyl]butanal?
The canonical SMILES for 3-[3-(triazol-2-yl)phenyl]butanal is CC(CC=O)c1cccc(-n2nccn2)c1.
What is the InChIKey of 3-[3-(triazol-2-yl)phenyl]butanal?
The InChIKey is QSHLKXWMCYCJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10(5-8-16)11-3-2-4-12(9-11)15-13-6-7-14-15/h2-4,6-10H,5H2,1H3.
What are the key properties of 3-[3-(triazol-2-yl)phenyl]butanal?
3-[3-(triazol-2-yl)phenyl]butanal has a molecular weight of 215.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(triazol-2-yl)phenyl]butanal is sourced from PubChem (CID 117306812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).