5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile

C17H10BrF3N4O — CID 122478006

IUPAC5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Br)cc(COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BrF3N4O/c18-13-5-10(4-11(6-13)16-15(8-22)23-25-24-16)9-26-14-3-1-2-12(7-14)17(19,20)21/h1-7H,9H2,(H,23,24,25)
InChIKeyYXVVOWGBAODPIH-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.70
Rot. Bonds4

About 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478006) has the molecular formula C17H10BrF3N4O and a molecular weight of 423.19 g/mol. Its IUPAC name is 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478006
Molecular FormulaC17H10BrF3N4O
Molecular Weight423.19 g/mol
Exact Mass422.00
IUPAC Name5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Br)cc(COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BrF3N4O/c18-13-5-10(4-11(6-13)16-15(8-22)23-25-24-16)9-26-14-3-1-2-12(7-14)17(19,20)21/h1-7H,9H2,(H,23,24,25)
InChIKeyYXVVOWGBAODPIH-UHFFFAOYSA-N
XLogP4.70
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478969
5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479424
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479434
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
CID 122477572
5-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477619
4-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63884627
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122478006) is 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Br)cc(COc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YXVVOWGBAODPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4O/c18-13-5-10(4-11(6-13)16-15(8-22)23-25-24-16)9-26-14-3-1-2-12(7-14)17(19,20)21/h1-7H,9H2,(H,23,24,25).
What are the key properties of 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 423.19 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).