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

C17H11ClN4 — CID 122447293

IUPAC5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClN4/c18-15-9-5-13(6-10-15)2-1-12-3-7-14(8-4-12)17-16(11-19)20-22-21-17/h1-10H,(H,20,21,22)/b2-1+
InChIKeyUJBUZMXKCBBEFI-OWOJBTEDSA-N
MW306.76 g/mol
LogP4.17
Rot. Bonds3

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

5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122447293) has the molecular formula C17H11ClN4 and a molecular weight of 306.76 g/mol. Its IUPAC name is 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122447293
Molecular FormulaC17H11ClN4
Molecular Weight306.76 g/mol
Exact Mass306.07
IUPAC Name5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClN4/c18-15-9-5-13(6-10-15)2-1-12-3-7-14(8-4-12)17-16(11-19)20-22-21-17/h1-10H,(H,20,21,22)/b2-1+
InChIKeyUJBUZMXKCBBEFI-OWOJBTEDSA-N
XLogP4.17
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122447293) is 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is UJBUZMXKCBBEFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H11ClN4/c18-15-9-5-13(6-10-15)2-1-12-3-7-14(8-4-12)17-16(11-19)20-22-21-17/h1-10H,(H,20,21,22)/b2-1+.
What are the key properties of 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 306.76 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122447293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).