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

C16H9F3N4S — CID 122447342

IUPAC5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)11-3-1-2-10(8-11)4-5-12-6-7-14(24-12)15-13(9-20)21-23-22-15/h1-8H,(H,21,22,23)/b5-4+
InChIKeyZGESHZZTQJPORN-SNAWJCMRSA-N
MW346.34 g/mol
LogP4.59
Rot. Bonds3

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

5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122447342) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122447342
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)11-3-1-2-10(8-11)4-5-12-6-7-14(24-12)15-13(9-20)21-23-22-15/h1-8H,(H,21,22,23)/b5-4+
InChIKeyZGESHZZTQJPORN-SNAWJCMRSA-N
XLogP4.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122447342) is 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(/C=C/c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is ZGESHZZTQJPORN-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)11-3-1-2-10(8-11)4-5-12-6-7-14(24-12)15-13(9-20)21-23-22-15/h1-8H,(H,21,22,23)/b5-4+.
What are the key properties of 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 346.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).