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

C17H9F5N4O2 — CID 122477073

IUPAC5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H9F5N4O2/c18-16(19)27-13-6-10(5-11(7-13)15-14(8-23)24-26-25-15)9-1-3-12(4-2-9)28-17(20,21)22/h1-7,16H,(H,24,25,26)
InChIKeyQVTZVPJNNPDGJW-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.51
Rot. Bonds5

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

5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477073) has the molecular formula C17H9F5N4O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477073
Molecular FormulaC17H9F5N4O2
Molecular Weight396.28 g/mol
Exact Mass396.06
IUPAC Name5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H9F5N4O2/c18-16(19)27-13-6-10(5-11(7-13)15-14(8-23)24-26-25-15)9-1-3-12(4-2-9)28-17(20,21)22/h1-7,16H,(H,24,25,26)
InChIKeyQVTZVPJNNPDGJW-UHFFFAOYSA-N
XLogP4.51
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477073) is 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)F)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is QVTZVPJNNPDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N4O2/c18-16(19)27-13-6-10(5-11(7-13)15-14(8-23)24-26-25-15)9-1-3-12(4-2-9)28-17(20,21)22/h1-7,16H,(H,24,25,26).
What are the key properties of 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 396.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).