5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile

C18H14N4 — CID 122477685

IUPAC5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(/C=C/c2ccccc2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H14N4/c1-13-9-15(8-7-14-5-3-2-4-6-14)11-16(10-13)18-17(12-19)20-22-21-18/h2-11H,1H3,(H,20,21,22)/b8-7+
InChIKeyBFSJWEUKJRLYIV-BQYQJAHWSA-N
MW286.34 g/mol
LogP3.82
Rot. Bonds3

About 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477685) has the molecular formula C18H14N4 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477685
Molecular FormulaC18H14N4
Molecular Weight286.34 g/mol
Exact Mass286.12
IUPAC Name5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(/C=C/c2ccccc2)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H14N4/c1-13-9-15(8-7-14-5-3-2-4-6-14)11-16(10-13)18-17(12-19)20-22-21-18/h2-11H,1H3,(H,20,21,22)/b8-7+
InChIKeyBFSJWEUKJRLYIV-BQYQJAHWSA-N
XLogP3.82
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile
CID 122477544
5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447293
5-[4-[(E)-2-(4-formylphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447298
5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile
CID 131865449
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478152
9-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]-10-[10-[3-methyl-5-[(Z)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracene
CID 163495616
5-[4-[2-(2-methoxynaphthalen-1-yl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 141428072
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 154068622

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477685) is 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile is Cc1cc(/C=C/c2ccccc2)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is BFSJWEUKJRLYIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N4/c1-13-9-15(8-7-14-5-3-2-4-6-14)11-16(10-13)18-17(12-19)20-22-21-18/h2-11H,1H3,(H,20,21,22)/b8-7+.
What are the key properties of 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 286.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).