5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile

C18H12N4O — CID 122447298

IUPAC5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H12N4O/c19-11-17-18(21-22-20-17)16-9-7-14(8-10-16)2-1-13-3-5-15(12-23)6-4-13/h1-10,12H,(H,20,21,22)/b2-1+
InChIKeyBZGQLGOOKKNLJD-OWOJBTEDSA-N
MW300.32 g/mol
LogP3.33
Rot. Bonds4

About 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile

5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122447298) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122447298
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H12N4O/c19-11-17-18(21-22-20-17)16-9-7-14(8-10-16)2-1-13-3-5-15(12-23)6-4-13/h1-10,12H,(H,20,21,22)/b2-1+
InChIKeyBZGQLGOOKKNLJD-OWOJBTEDSA-N
XLogP3.33
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122447298) is 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(C=O)cc2)cc1.
What is the InChIKey of 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is BZGQLGOOKKNLJD-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H12N4O/c19-11-17-18(21-22-20-17)16-9-7-14(8-10-16)2-1-13-3-5-15(12-23)6-4-13/h1-10,12H,(H,20,21,22)/b2-1+.
What are the key properties of 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122447298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).