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

C16H9F3N4O — CID 122447300

IUPAC5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)12-3-1-2-10(6-12)4-5-11-7-14(24-9-11)15-13(8-20)21-23-22-15/h1-7,9H,(H,21,22,23)/b5-4+
InChIKeyBVMFYZZPNSEBAL-SNAWJCMRSA-N
MW330.27 g/mol
LogP4.13
Rot. Bonds3

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

5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122447300) has the molecular formula C16H9F3N4O and a molecular weight of 330.27 g/mol. Its IUPAC name is 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122447300
Molecular FormulaC16H9F3N4O
Molecular Weight330.27 g/mol
Exact Mass330.07
IUPAC Name5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)12-3-1-2-10(6-12)4-5-11-7-14(24-9-11)15-13(8-20)21-23-22-15/h1-7,9H,(H,21,22,23)/b5-4+
InChIKeyBVMFYZZPNSEBAL-SNAWJCMRSA-N
XLogP4.13
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (CID 122447300) is 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)co1.
What is the InChIKey of 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is BVMFYZZPNSEBAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H9F3N4O/c17-16(18,19)12-3-1-2-10(6-12)4-5-11-7-14(24-9-11)15-13(8-20)21-23-22-15/h1-7,9H,(H,21,22,23)/b5-4+.
What are the key properties of 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 330.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122447300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).