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

C17H9F5N4O — CID 122477075

IUPAC5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H9F5N4O/c18-16(19)27-13-6-10(9-2-1-3-12(5-9)17(20,21)22)4-11(7-13)15-14(8-23)24-26-25-15/h1-7,16H,(H,24,25,26)
InChIKeyVBFBFFKRYQDYBA-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.63
Rot. Bonds4

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

5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477075) has the molecular formula C17H9F5N4O and a molecular weight of 380.28 g/mol. Its IUPAC name is 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477075
Molecular FormulaC17H9F5N4O
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H9F5N4O/c18-16(19)27-13-6-10(9-2-1-3-12(5-9)17(20,21)22)4-11(7-13)15-14(8-23)24-26-25-15/h1-7,16H,(H,24,25,26)
InChIKeyVBFBFFKRYQDYBA-UHFFFAOYSA-N
XLogP4.63
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477075) is 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is VBFBFFKRYQDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N4O/c18-16(19)27-13-6-10(9-2-1-3-12(5-9)17(20,21)22)4-11(7-13)15-14(8-23)24-26-25-15/h1-7,16H,(H,24,25,26).
What are the key properties of 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 380.28 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).