5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C18H9F3N4O2 — CID 122478028

IUPAC5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3occc3c2)c1
InChIInChI=1S/C18H9F3N4O2/c19-18(20,21)27-14-7-12(10-1-2-16-11(5-10)3-4-26-16)6-13(8-14)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25)
InChIKeyRQAIWAAAYVQPHB-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.66
Rot. Bonds3

About 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478028) has the molecular formula C18H9F3N4O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478028
Molecular FormulaC18H9F3N4O2
Molecular Weight370.29 g/mol
Exact Mass370.07
IUPAC Name5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3occc3c2)c1
InChIInChI=1S/C18H9F3N4O2/c19-18(20,21)27-14-7-12(10-1-2-16-11(5-10)3-4-26-16)6-13(8-14)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25)
InChIKeyRQAIWAAAYVQPHB-UHFFFAOYSA-N
XLogP4.66
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478028) is 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3occc3c2)c1.
What is the InChIKey of 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is RQAIWAAAYVQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O2/c19-18(20,21)27-14-7-12(10-1-2-16-11(5-10)3-4-26-16)6-13(8-14)17-15(9-22)23-25-24-17/h1-8H,(H,23,24,25).
What are the key properties of 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 370.29 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-benzofuran-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).