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

C13H8BrN5O3 — CID 135429554

IUPAC2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ncccc3Br)n2)c1
InChIInChI=1S/C13H8BrN5O3/c14-9-2-1-5-15-11(9)13-16-12(17-18-13)8-6-7(19(21)22)3-4-10(8)20/h1-6,20H,(H,16,17,18)
InChIKeyFVNYADJAEZULNU-UHFFFAOYSA-N
MW362.14 g/mol
LogP2.91
Rot. Bonds3

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

2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol (PubChem CID 135429554) has the molecular formula C13H8BrN5O3 and a molecular weight of 362.14 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol.

Molecular Properties

Compound Name2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
PubChem CID135429554
Molecular FormulaC13H8BrN5O3
Molecular Weight362.14 g/mol
Exact Mass360.98
IUPAC Name2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ncccc3Br)n2)c1
InChIInChI=1S/C13H8BrN5O3/c14-9-2-1-5-15-11(9)13-16-12(17-18-13)8-6-7(19(21)22)3-4-10(8)20/h1-6,20H,(H,16,17,18)
InChIKeyFVNYADJAEZULNU-UHFFFAOYSA-N
XLogP2.91
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
CID 135429496
4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
CID 135429569
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate
CID 12778060
4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
CID 135429607
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 169499742
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
formaldehyde;bis(7-nitroquinoline)
CID 174420238
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol?
The IUPAC name of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol (CID 135429554) is 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol.
What is the SMILES notation for 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol?
The canonical SMILES for 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3ncccc3Br)n2)c1.
What is the InChIKey of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol?
The InChIKey is FVNYADJAEZULNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5O3/c14-9-2-1-5-15-11(9)13-16-12(17-18-13)8-6-7(19(21)22)3-4-10(8)20/h1-6,20H,(H,16,17,18).
What are the key properties of 2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol?
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol has a molecular weight of 362.14 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-nitrophenol is sourced from PubChem (CID 135429554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).