2-(1-benzyltriazol-4-yl)benzaldehyde

C16H13N3O — CID 86652420

IUPAC2-(1-benzyltriazol-4-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H13N3O/c20-12-14-8-4-5-9-15(14)16-11-19(18-17-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2
InChIKeyQNGFJRRZZARYQI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.81
Rot. Bonds4

About 2-(1-benzyltriazol-4-yl)benzaldehyde

2-(1-benzyltriazol-4-yl)benzaldehyde (PubChem CID 86652420) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(1-benzyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-(1-benzyltriazol-4-yl)benzaldehyde
PubChem CID86652420
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-(1-benzyltriazol-4-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H13N3O/c20-12-14-8-4-5-9-15(14)16-11-19(18-17-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2
InChIKeyQNGFJRRZZARYQI-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltriazol-4-yl)benzaldehyde?
The IUPAC name of 2-(1-benzyltriazol-4-yl)benzaldehyde (CID 86652420) is 2-(1-benzyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-(1-benzyltriazol-4-yl)benzaldehyde?
The canonical SMILES for 2-(1-benzyltriazol-4-yl)benzaldehyde is O=Cc1ccccc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-(1-benzyltriazol-4-yl)benzaldehyde?
The InChIKey is QNGFJRRZZARYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-12-14-8-4-5-9-15(14)16-11-19(18-17-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2.
What are the key properties of 2-(1-benzyltriazol-4-yl)benzaldehyde?
2-(1-benzyltriazol-4-yl)benzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 86652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).