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

C15H9F2N3O2 — CID 164900430

IUPAC4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole
SMILESFC1(F)Oc2ccc(-c3ccc(-c4cn[nH]n4)cc3)cc2O1
InChIInChI=1S/C15H9F2N3O2/c16-15(17)21-13-6-5-11(7-14(13)22-15)9-1-3-10(4-2-9)12-8-18-20-19-12/h1-8H,(H,18,19,20)
InChIKeyRZGVIPPDONZTMH-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.46
Rot. Bonds2

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

4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole (PubChem CID 164900430) has the molecular formula C15H9F2N3O2 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole
PubChem CID164900430
Molecular FormulaC15H9F2N3O2
Molecular Weight301.25 g/mol
Exact Mass301.07
IUPAC Name4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole
SMILESFC1(F)Oc2ccc(-c3ccc(-c4cn[nH]n4)cc3)cc2O1
InChIInChI=1S/C15H9F2N3O2/c16-15(17)21-13-6-5-11(7-14(13)22-15)9-1-3-10(4-2-9)12-8-18-20-19-12/h1-8H,(H,18,19,20)
InChIKeyRZGVIPPDONZTMH-UHFFFAOYSA-N
XLogP3.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-Benzodioxol-5-yl)-1h-1,2,3-triazole
CID 9899051
4-(3,4-Dimethoxyphenyl)-1H-1,2,3-triazole
CID 56956503
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 117821621
5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 117821903
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile
CID 117821935
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylphenyl]-2H-triazole-4-carbonitrile
CID 122478057
5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122478059
5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478061
5-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122478106
5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478139
5-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478268
3-(2,2-Difluoro-1,3-benzodioxol-5-yl)pyridazine
CID 141166948

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole?
The IUPAC name of 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole (CID 164900430) is 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole?
The canonical SMILES for 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole is FC1(F)Oc2ccc(-c3ccc(-c4cn[nH]n4)cc3)cc2O1.
What is the InChIKey of 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole?
The InChIKey is RZGVIPPDONZTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O2/c16-15(17)21-13-6-5-11(7-14(13)22-15)9-1-3-10(4-2-9)12-8-18-20-19-12/h1-8H,(H,18,19,20).
What are the key properties of 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole?
4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole has a molecular weight of 301.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2H-triazole is sourced from PubChem (CID 164900430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).