5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

C16H9BrF2N4O — CID 122479567

IUPAC5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C16H9BrF2N4O/c17-11-5-12(18)16(13(19)6-11)24-8-9-2-1-3-10(4-9)15-14(7-20)21-23-22-15/h1-6H,8H2,(H,21,22,23)
InChIKeyVVHBWDILLJVGIE-UHFFFAOYSA-N
MW391.18 g/mol
LogP3.96
Rot. Bonds4

About 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479567) has the molecular formula C16H9BrF2N4O and a molecular weight of 391.18 g/mol. Its IUPAC name is 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479567
Molecular FormulaC16H9BrF2N4O
Molecular Weight391.18 g/mol
Exact Mass389.99
IUPAC Name5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C16H9BrF2N4O/c17-11-5-12(18)16(13(19)6-11)24-8-9-2-1-3-10(4-9)15-14(7-20)21-23-22-15/h1-6H,8H2,(H,21,22,23)
InChIKeyVVHBWDILLJVGIE-UHFFFAOYSA-N
XLogP3.96
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122479567) is 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(COc2c(F)cc(Br)cc2F)c1.
What is the InChIKey of 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is VVHBWDILLJVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N4O/c17-11-5-12(18)16(13(19)6-11)24-8-9-2-1-3-10(4-9)15-14(7-20)21-23-22-15/h1-6H,8H2,(H,21,22,23).
What are the key properties of 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 391.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).