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

C13H8BrFN4O — CID 135429555

IUPAC2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1n[nH]c(-c2ncccc2Br)n1
InChIInChI=1S/C13H8BrFN4O/c14-9-2-1-5-16-11(9)13-17-12(18-19-13)8-6-7(15)3-4-10(8)20/h1-6,20H,(H,17,18,19)
InChIKeyXLFMIZWOYPJINE-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.14
Rot. Bonds2

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

2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol (PubChem CID 135429555) has the molecular formula C13H8BrFN4O and a molecular weight of 335.14 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol
PubChem CID135429555
Molecular FormulaC13H8BrFN4O
Molecular Weight335.14 g/mol
Exact Mass333.99
IUPAC Name2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1n[nH]c(-c2ncccc2Br)n1
InChIInChI=1S/C13H8BrFN4O/c14-9-2-1-5-16-11(9)13-17-12(18-19-13)8-6-7(15)3-4-10(8)20/h1-6,20H,(H,17,18,19)
InChIKeyXLFMIZWOYPJINE-UHFFFAOYSA-N
XLogP3.14
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 918274
CID 918274
CID 169452189
CID 169452189
CID 135960819
CID 135960819
CID 136085432
CID 136085432
CID 171807238
CID 171807238
CID 15957302
CID 15957302
CID 15957329
CID 15957329
CID 15957351
CID 15957351
CID 135429485
CID 135429485
CID 135429497
CID 135429497
CID 135429511
CID 135429511
CID 135429524
CID 135429524

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol?
The IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol (CID 135429555) is 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol.
What is the SMILES notation for 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol?
The canonical SMILES for 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol is Oc1ccc(F)cc1-c1n[nH]c(-c2ncccc2Br)n1.
What is the InChIKey of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol?
The InChIKey is XLFMIZWOYPJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O/c14-9-2-1-5-16-11(9)13-17-12(18-19-13)8-6-7(15)3-4-10(8)20/h1-6,20H,(H,17,18,19).
What are the key properties of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol?
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol has a molecular weight of 335.14 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-fluorophenol is sourced from PubChem (CID 135429555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).