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

C18H10F4N4O4 — CID 122478218

IUPAC5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccc3c(c2)OC(F)(F)O3)cc(OC(F)F)c1
InChIInChI=1S/C18H10F4N4O4/c19-17(20)28-12-5-10(16-13(7-23)24-26-25-16)4-11(6-12)27-8-9-1-2-14-15(3-9)30-18(21,22)29-14/h1-6,17H,8H2,(H,24,25,26)
InChIKeyQTAZCOMWLWOGKL-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.85
Rot. Bonds6

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

5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478218) has the molecular formula C18H10F4N4O4 and a molecular weight of 422.29 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478218
Molecular FormulaC18H10F4N4O4
Molecular Weight422.29 g/mol
Exact Mass422.06
IUPAC Name5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccc3c(c2)OC(F)(F)O3)cc(OC(F)F)c1
InChIInChI=1S/C18H10F4N4O4/c19-17(20)28-12-5-10(16-13(7-23)24-26-25-16)4-11(6-12)27-8-9-1-2-14-15(3-9)30-18(21,22)29-14/h1-6,17H,8H2,(H,24,25,26)
InChIKeyQTAZCOMWLWOGKL-UHFFFAOYSA-N
XLogP3.85
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478218) is 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2ccc3c(c2)OC(F)(F)O3)cc(OC(F)F)c1.
What is the InChIKey of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is QTAZCOMWLWOGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4O4/c19-17(20)28-12-5-10(16-13(7-23)24-26-25-16)4-11(6-12)27-8-9-1-2-14-15(3-9)30-18(21,22)29-14/h1-6,17H,8H2,(H,24,25,26).
What are the key properties of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 422.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).