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

C14H7F3N4O — CID 122478052

IUPAC5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccoc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N4O/c15-14(16,17)11-4-9(8-1-2-22-7-8)3-10(5-11)13-12(6-18)19-21-20-13/h1-5,7H,(H,19,20,21)
InChIKeyUFZQVTAJDUAIPZ-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.62
Rot. Bonds2

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

5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478052) has the molecular formula C14H7F3N4O and a molecular weight of 304.23 g/mol. Its IUPAC name is 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478052
Molecular FormulaC14H7F3N4O
Molecular Weight304.23 g/mol
Exact Mass304.06
IUPAC Name5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccoc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N4O/c15-14(16,17)11-4-9(8-1-2-22-7-8)3-10(5-11)13-12(6-18)19-21-20-13/h1-5,7H,(H,19,20,21)
InChIKeyUFZQVTAJDUAIPZ-UHFFFAOYSA-N
XLogP3.62
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122478052) is 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(-c2ccoc2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is UFZQVTAJDUAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O/c15-14(16,17)11-4-9(8-1-2-22-7-8)3-10(5-11)13-12(6-18)19-21-20-13/h1-5,7H,(H,19,20,21).
What are the key properties of 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 304.23 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).