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

C19H13F3N4 — CID 122477829

IUPAC5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(/C=C/c2cccc(-c3n[nH]nc3C#N)c2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4/c1-12-5-6-14(10-16(12)19(20,21)22)8-7-13-3-2-4-15(9-13)18-17(11-23)24-26-25-18/h2-10H,1H3,(H,24,25,26)/b8-7+
InChIKeyHNEVOJMXYAURAI-BQYQJAHWSA-N
MW354.34 g/mol
LogP4.84
Rot. Bonds3

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

5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477829) has the molecular formula C19H13F3N4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477829
Molecular FormulaC19H13F3N4
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(/C=C/c2cccc(-c3n[nH]nc3C#N)c2)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4/c1-12-5-6-14(10-16(12)19(20,21)22)8-7-13-3-2-4-15(9-13)18-17(11-23)24-26-25-18/h2-10H,1H3,(H,24,25,26)/b8-7+
InChIKeyHNEVOJMXYAURAI-BQYQJAHWSA-N
XLogP4.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.84
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-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477829) is 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is Cc1ccc(/C=C/c2cccc(-c3n[nH]nc3C#N)c2)cc1C(F)(F)F.
What is the InChIKey of 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is HNEVOJMXYAURAI-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H13F3N4/c1-12-5-6-14(10-16(12)19(20,21)22)8-7-13-3-2-4-15(9-13)18-17(11-23)24-26-25-18/h2-10H,1H3,(H,24,25,26)/b8-7+.
What are the key properties of 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 354.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).