5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C17H7F5N4O2 — CID 122478059

IUPAC5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H7F5N4O2/c18-16(19,20)11-4-9(3-10(5-11)15-12(7-23)24-26-25-15)8-1-2-13-14(6-8)28-17(21,22)27-13/h1-6H,(H,24,25,26)
InChIKeyKAUOODVNTIDYBG-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.35
Rot. Bonds2

About 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478059) has the molecular formula C17H7F5N4O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478059
Molecular FormulaC17H7F5N4O2
Molecular Weight394.26 g/mol
Exact Mass394.05
IUPAC Name5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H7F5N4O2/c18-16(19,20)11-4-9(3-10(5-11)15-12(7-23)24-26-25-15)8-1-2-13-14(6-8)28-17(21,22)27-13/h1-6H,(H,24,25,26)
InChIKeyKAUOODVNTIDYBG-UHFFFAOYSA-N
XLogP4.35
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122478059) is 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is KAUOODVNTIDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F5N4O2/c18-16(19,20)11-4-9(3-10(5-11)15-12(7-23)24-26-25-15)8-1-2-13-14(6-8)28-17(21,22)27-13/h1-6H,(H,24,25,26).
What are the key properties of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 394.26 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).