2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde

C17H16N4O — CID 87057717

IUPAC2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde
SMILESCC(C)(c1ccccc1)n1nnc(-c2ccccc2C=O)n1
InChIInChI=1S/C17H16N4O/c1-17(2,14-9-4-3-5-10-14)21-19-16(18-20-21)15-11-7-6-8-13(15)12-22/h3-12H,1-2H3
InChIKeyNAHOGFNXQLGPID-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.94
Rot. Bonds4

About 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde

2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde (PubChem CID 87057717) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde
PubChem CID87057717
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde
SMILESCC(C)(c1ccccc1)n1nnc(-c2ccccc2C=O)n1
InChIInChI=1S/C17H16N4O/c1-17(2,14-9-4-3-5-10-14)21-19-16(18-20-21)15-11-7-6-8-13(15)12-22/h3-12H,1-2H3
InChIKeyNAHOGFNXQLGPID-UHFFFAOYSA-N
XLogP2.94
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde?
The IUPAC name of 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde (CID 87057717) is 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde.
What is the SMILES notation for 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde?
The canonical SMILES for 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde is CC(C)(c1ccccc1)n1nnc(-c2ccccc2C=O)n1.
What is the InChIKey of 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde?
The InChIKey is NAHOGFNXQLGPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2,14-9-4-3-5-10-14)21-19-16(18-20-21)15-11-7-6-8-13(15)12-22/h3-12H,1-2H3.
What are the key properties of 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde?
2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde has a molecular weight of 292.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]benzaldehyde is sourced from PubChem (CID 87057717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).