2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde

C19H19N3O2 — CID 24789336

IUPAC2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cn(CCCOCc2ccccc2)nn1
InChIInChI=1S/C19H19N3O2/c23-14-17-9-4-5-10-18(17)19-13-22(21-20-19)11-6-12-24-15-16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2
InChIKeyVXCUYOJEHVKRQI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.36
Rot. Bonds8

About 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde

2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde (PubChem CID 24789336) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde
PubChem CID24789336
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cn(CCCOCc2ccccc2)nn1
InChIInChI=1S/C19H19N3O2/c23-14-17-9-4-5-10-18(17)19-13-22(21-20-19)11-6-12-24-15-16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2
InChIKeyVXCUYOJEHVKRQI-UHFFFAOYSA-N
XLogP3.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde?
The IUPAC name of 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde (CID 24789336) is 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde.
What is the SMILES notation for 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde?
The canonical SMILES for 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde is O=Cc1ccccc1-c1cn(CCCOCc2ccccc2)nn1.
What is the InChIKey of 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde?
The InChIKey is VXCUYOJEHVKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-14-17-9-4-5-10-18(17)19-13-22(21-20-19)11-6-12-24-15-16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2.
What are the key properties of 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde?
2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde has a molecular weight of 321.38 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylmethoxypropyl)triazol-4-yl]benzaldehyde is sourced from PubChem (CID 24789336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).