4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol

C16H14BrF3N4O — CID 162580421

IUPAC4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol
SMILESCN1N=C(c2ncccc2C(F)(F)F)N(C)C1c1cc(Br)ccc1O
InChIInChI=1S/C16H14BrF3N4O/c1-23-14(13-11(16(18,19)20)4-3-7-21-13)22-24(2)15(23)10-8-9(17)5-6-12(10)25/h3-8,15,25H,1-2H3
InChIKeyGWYBRMPZPMEFPJ-UHFFFAOYSA-N
MW415.21 g/mol
LogP3.81
Rot. Bonds2

About 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol

4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol (PubChem CID 162580421) has the molecular formula C16H14BrF3N4O and a molecular weight of 415.21 g/mol. Its IUPAC name is 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol
PubChem CID162580421
Molecular FormulaC16H14BrF3N4O
Molecular Weight415.21 g/mol
Exact Mass414.03
IUPAC Name4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol
SMILESCN1N=C(c2ncccc2C(F)(F)F)N(C)C1c1cc(Br)ccc1O
InChIInChI=1S/C16H14BrF3N4O/c1-23-14(13-11(16(18,19)20)4-3-7-21-13)22-24(2)15(23)10-8-9(17)5-6-12(10)25/h3-8,15,25H,1-2H3
InChIKeyGWYBRMPZPMEFPJ-UHFFFAOYSA-N
XLogP3.81
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3-(trifluoromethyl)pyridine
CID 22030268
4-amino-2-[3-(trifluoromethyl)-2-pyridinyl]phenol
CID 154216867
4-amino-2-[2-methyl-3-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-oxadiazol-5-yl]phenol
CID 142975923
2-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 118847520
2-methyl-3-(trifluoromethyl)pyridine
CID 14761443
4-bromo-2-trimethylsilylphenol
CID 13101765
4-bromo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenol
CID 174628995
4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline
CID 160968511
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 60869902
4-bromo-2-[5-(3-methyl-2-pyridinyl)-1,2-oxazol-3-yl]phenol
CID 135429335
4-[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]phenol
CID 174467134
1-(5-bromo-2-hydroxyphenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol
CID 135391430

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol (CID 162580421) is 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol is CN1N=C(c2ncccc2C(F)(F)F)N(C)C1c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol?
The InChIKey is GWYBRMPZPMEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O/c1-23-14(13-11(16(18,19)20)4-3-7-21-13)22-24(2)15(23)10-8-9(17)5-6-12(10)25/h3-8,15,25H,1-2H3.
What are the key properties of 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol?
4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol has a molecular weight of 415.21 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2,4-dimethyl-5-[3-(trifluoromethyl)-2-pyridinyl]-3H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 162580421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).