4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol

C12H8BrN5O — CID 135429610

IUPAC4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Br)cc1-c1n[nH]c(-c2ncccn2)n1
InChIInChI=1S/C12H8BrN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18)
InChIKeyPDBFBWNPVITGFV-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.40
Rot. Bonds2

About 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol

4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 135429610) has the molecular formula C12H8BrN5O and a molecular weight of 318.13 g/mol. Its IUPAC name is 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID135429610
Molecular FormulaC12H8BrN5O
Molecular Weight318.13 g/mol
Exact Mass316.99
IUPAC Name4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1ccc(Br)cc1-c1n[nH]c(-c2ncccn2)n1
InChIInChI=1S/C12H8BrN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18)
InChIKeyPDBFBWNPVITGFV-UHFFFAOYSA-N
XLogP2.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-Bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 3099285
4-bromo-2-[(E)-[(5-phenylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135460623
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-fluoro-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429524
4-bromo-2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429529
2-[3-[4-(trifluoromethyl)-3-pyridyl]-1H-1,2,4-triazol-5-yl]phenol
CID 135429532
4-fluoro-2-[3-(3-methyl-2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429539
2-[3-(3-bromo-2-pyridyl)-1H-1,2,4-triazol-5-yl]-4-fluoro-phenol
CID 135429555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol (CID 135429610) is 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol is Oc1ccc(Br)cc1-c1n[nH]c(-c2ncccn2)n1.
What is the InChIKey of 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is PDBFBWNPVITGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O/c13-7-2-3-9(19)8(6-7)10-16-12(18-17-10)11-14-4-1-5-15-11/h1-6,19H,(H,16,17,18).
What are the key properties of 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol?
4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 318.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 135429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).