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

C16H8F2N4O2 — CID 122478106

IUPAC5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C16H8F2N4O2/c17-16(18)23-13-6-5-11(7-14(13)24-16)9-1-3-10(4-2-9)15-12(8-19)20-22-21-15/h1-7H,(H,20,21,22)
InChIKeyZZWLFJRPINVHSX-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.33
Rot. Bonds2

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

5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478106) has the molecular formula C16H8F2N4O2 and a molecular weight of 326.26 g/mol. Its IUPAC name is 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478106
Molecular FormulaC16H8F2N4O2
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C16H8F2N4O2/c17-16(18)23-13-6-5-11(7-14(13)24-16)9-1-3-10(4-2-9)15-12(8-19)20-22-21-15/h1-7H,(H,20,21,22)
InChIKeyZZWLFJRPINVHSX-UHFFFAOYSA-N
XLogP3.33
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile (CID 122478106) is 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ZZWLFJRPINVHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N4O2/c17-16(18)23-13-6-5-11(7-14(13)24-16)9-1-3-10(4-2-9)15-12(8-19)20-22-21-15/h1-7H,(H,20,21,22).
What are the key properties of 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 326.26 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).