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

C17H10F2N4O2 — CID 122478057

IUPAC5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H10F2N4O2/c1-9-4-11(6-12(5-9)16-13(8-20)21-23-22-16)10-2-3-14-15(7-10)25-17(18,19)24-14/h2-7H,1H3,(H,21,22,23)
InChIKeyVVJGGVMNKQOBFB-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.64
Rot. Bonds2

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

5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478057) 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)-5-methylphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile
PubChem CID122478057
Molecular FormulaC17H10F2N4O2
Molecular Weight340.29 g/mol
Exact Mass340.08
IUPAC Name5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H10F2N4O2/c1-9-4-11(6-12(5-9)16-13(8-20)21-23-22-16)10-2-3-14-15(7-10)25-17(18,19)24-14/h2-7H,1H3,(H,21,22,23)
InChIKeyVVJGGVMNKQOBFB-UHFFFAOYSA-N
XLogP3.64
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.64
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-methylphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile (CID 122478057) is 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile is Cc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is VVJGGVMNKQOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N4O2/c1-9-4-11(6-12(5-9)16-13(8-20)21-23-22-16)10-2-3-14-15(7-10)25-17(18,19)24-14/h2-7H,1H3,(H,21,22,23).
What are the key properties of 5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile?
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 340.29 g/mol, XLogP of 3.64, 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-methylphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).