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

C16H8F2N4O3 — CID 122478700

IUPAC5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C16H8F2N4O3/c17-16(18)24-12-5-2-9(7-14(12)25-16)1-3-10-4-6-13(23-10)15-11(8-19)20-22-21-15/h1-7H,(H,20,21,22)/b3-1+
InChIKeyNVQQKRDTXJABCI-HNQUOIGGSA-N
MW342.26 g/mol
LogP3.43
Rot. Bonds3

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

5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478700) has the molecular formula C16H8F2N4O3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478700
Molecular FormulaC16H8F2N4O3
Molecular Weight342.26 g/mol
Exact Mass342.06
IUPAC Name5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C16H8F2N4O3/c17-16(18)24-12-5-2-9(7-14(12)25-16)1-3-10-4-6-13(23-10)15-11(8-19)20-22-21-15/h1-7H,(H,20,21,22)/b3-1+
InChIKeyNVQQKRDTXJABCI-HNQUOIGGSA-N
XLogP3.43
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (CID 122478700) is 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(/C=C/c2ccc3c(c2)OC(F)(F)O3)o1.
What is the InChIKey of 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is NVQQKRDTXJABCI-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H8F2N4O3/c17-16(18)24-12-5-2-9(7-14(12)25-16)1-3-10-4-6-13(23-10)15-11(8-19)20-22-21-15/h1-7H,(H,20,21,22)/b3-1+.
What are the key properties of 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 342.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).