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

C17H8F6N4O2 — CID 122477181

IUPAC5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H8F6N4O2/c18-16(19,20)28-12-3-1-2-9(5-12)10-4-11(15-14(8-24)25-27-26-15)7-13(6-10)29-17(21,22)23/h1-7H,(H,25,26,27)
InChIKeyFOOABYJGBHWRBT-UHFFFAOYSA-N
MW414.27 g/mol
LogP4.81
Rot. Bonds4

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

5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477181) has the molecular formula C17H8F6N4O2 and a molecular weight of 414.27 g/mol. Its IUPAC name is 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477181
Molecular FormulaC17H8F6N4O2
Molecular Weight414.27 g/mol
Exact Mass414.06
IUPAC Name5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H8F6N4O2/c18-16(19,20)28-12-3-1-2-9(5-12)10-4-11(15-14(8-24)25-27-26-15)7-13(6-10)29-17(21,22)23/h1-7H,(H,25,26,27)
InChIKeyFOOABYJGBHWRBT-UHFFFAOYSA-N
XLogP4.81
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478025
5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477346
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478031
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile
CID 144776687
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477181) is 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FOOABYJGBHWRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4O2/c18-16(19,20)28-12-3-1-2-9(5-12)10-4-11(15-14(8-24)25-27-26-15)7-13(6-10)29-17(21,22)23/h1-7H,(H,25,26,27).
What are the key properties of 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 414.27 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).