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

C14H8BrF3N4O — CID 135429529

IUPAC4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(-c2cnccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C14H8BrF3N4O/c15-7-1-2-11(23)8(5-7)12-20-13(22-21-12)9-6-19-4-3-10(9)14(16,17)18/h1-6,23H,(H,20,21,22)
InChIKeyAUQZZFGFGKXBQK-UHFFFAOYSA-N
MW385.14 g/mol
LogP4.02
Rot. Bonds2

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

4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135429529) has the molecular formula C14H8BrF3N4O and a molecular weight of 385.14 g/mol. Its IUPAC name is 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135429529
Molecular FormulaC14H8BrF3N4O
Molecular Weight385.14 g/mol
Exact Mass383.98
IUPAC Name4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(-c2cnccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C14H8BrF3N4O/c15-7-1-2-11(23)8(5-7)12-20-13(22-21-12)9-6-19-4-3-10(9)14(16,17)18/h1-6,23H,(H,20,21,22)
InChIKeyAUQZZFGFGKXBQK-UHFFFAOYSA-N
XLogP4.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.14
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-hydroxybenzaldehyde 2-pyridinylhydrazone
CID 135453955
2-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)phenol
CID 918274
5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452189
5-fluoro-2-[[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]methyl]phenol
CID 171807238
5-Bromosalicylaldehyde (pyridin-2-yl)hydrazone
CID 263865
2-[5-(5-bromo-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 15957329
2-[5-(5-Bromo-2-methoxy-phenyl)-1H-[1,2,4]triazol-3-yl]-3-trifluoromethyl-pyridine
CID 15957351
4-fluoro-2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429485
4-tert-butyl-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429522
4-nitro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429523
4-fluoro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429524
4-methoxy-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429525

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol (CID 135429529) is 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(Br)cc1-c1nc(-c2cnccc2C(F)(F)F)n[nH]1.
What is the InChIKey of 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is AUQZZFGFGKXBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N4O/c15-7-1-2-11(23)8(5-7)12-20-13(22-21-12)9-6-19-4-3-10(9)14(16,17)18/h1-6,23H,(H,20,21,22).
What are the key properties of 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol?
4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 385.14 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135429529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).