5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C17H7F7N4O2 — CID 90468680

IUPAC5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc(OC(F)(F)F)c(F)c2)c1
InChIInChI=1S/C17H7F7N4O2/c18-12-6-8(1-2-14(12)30-17(22,23)24)9-3-10(15-13(7-25)26-28-27-15)5-11(4-9)29-16(19,20)21/h1-6H,(H,26,27,28)
InChIKeyJEDOVRCDWLMFPG-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.95
Rot. Bonds4

About 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 90468680) has the molecular formula C17H7F7N4O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID90468680
Molecular FormulaC17H7F7N4O2
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC Name5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc(OC(F)(F)F)c(F)c2)c1
InChIInChI=1S/C17H7F7N4O2/c18-12-6-8(1-2-14(12)30-17(22,23)24)9-3-10(15-13(7-25)26-28-27-15)5-11(4-9)29-16(19,20)21/h1-6H,(H,26,27,28)
InChIKeyJEDOVRCDWLMFPG-UHFFFAOYSA-N
XLogP4.95
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 90468680) is 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc(OC(F)(F)F)c(F)c2)c1.
What is the InChIKey of 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is JEDOVRCDWLMFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F7N4O2/c18-12-6-8(1-2-14(12)30-17(22,23)24)9-3-10(15-13(7-25)26-28-27-15)5-11(4-9)29-16(19,20)21/h1-6H,(H,26,27,28).
What are the key properties of 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 432.26 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).