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

C18H8F2N4O3 — CID 122478960

IUPAC5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2o1
InChIInChI=1S/C18H8F2N4O3/c19-18(20)26-14-4-2-10(6-15(14)27-18)9-1-3-13-11(5-9)7-16(25-13)17-12(8-21)22-24-23-17/h1-7H,(H,22,23,24)
InChIKeyBOIDGAZMCBMMGV-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.08
Rot. Bonds2

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

5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478960) has the molecular formula C18H8F2N4O3 and a molecular weight of 366.28 g/mol. Its IUPAC name is 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478960
Molecular FormulaC18H8F2N4O3
Molecular Weight366.28 g/mol
Exact Mass366.06
IUPAC Name5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2o1
InChIInChI=1S/C18H8F2N4O3/c19-18(20)26-14-4-2-10(6-15(14)27-18)9-1-3-13-11(5-9)7-16(25-13)17-12(8-21)22-24-23-17/h1-7H,(H,22,23,24)
InChIKeyBOIDGAZMCBMMGV-UHFFFAOYSA-N
XLogP4.08
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile
CID 150452768
5-[3-(1-benzofuran-5-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122479316
5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-5-(difluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478218
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzonitrile
CID 18414569
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
6-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
CID 58103115
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478313
5-[4-(2-fluorophenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479332
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile (CID 122478960) is 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2o1.
What is the InChIKey of 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is BOIDGAZMCBMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F2N4O3/c19-18(20)26-14-4-2-10(6-15(14)27-18)9-1-3-13-11(5-9)7-16(25-13)17-12(8-21)22-24-23-17/h1-7H,(H,22,23,24).
What are the key properties of 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 366.28 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).