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

C17H10F2N4O2 — CID 122478268

IUPAC5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(Cc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C17H10F2N4O2/c18-17(19)24-14-5-4-11(8-15(14)25-17)6-10-2-1-3-12(7-10)16-13(9-20)21-23-22-16/h1-5,7-8H,6H2,(H,21,22,23)
InChIKeyXKMRZFZWUIHVLO-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.26
Rot. Bonds3

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

5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478268) has the molecular formula C17H10F2N4O2 and a molecular weight of 340.29 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478268
Molecular FormulaC17H10F2N4O2
Molecular Weight340.29 g/mol
Exact Mass340.08
IUPAC Name5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(Cc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C17H10F2N4O2/c18-17(19)24-14-5-4-11(8-15(14)25-17)6-10-2-1-3-12(7-10)16-13(9-20)21-23-22-16/h1-5,7-8H,6H2,(H,21,22,23)
InChIKeyXKMRZFZWUIHVLO-UHFFFAOYSA-N
XLogP3.26
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.26
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)methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122478268) is 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(Cc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is XKMRZFZWUIHVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N4O2/c18-17(19)24-14-5-4-11(8-15(14)25-17)6-10-2-1-3-12(7-10)16-13(9-20)21-23-22-16/h1-5,7-8H,6H2,(H,21,22,23).
What are the key properties of 5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 340.29 g/mol, XLogP of 3.26, 3 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)methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).