3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline

C13H11BrN6O — CID 106998496

IUPAC3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1nc(-n2cnc(-c3cccc(N)c3)n2)ncc1Br
InChIInChI=1S/C13H11BrN6O/c1-21-12-10(14)6-16-13(18-12)20-7-17-11(19-20)8-3-2-4-9(15)5-8/h2-7H,15H2,1H3
InChIKeyICVIYQDDEIQLDO-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.08
Rot. Bonds3

About 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline

3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline (PubChem CID 106998496) has the molecular formula C13H11BrN6O and a molecular weight of 347.18 g/mol. Its IUPAC name is 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline
PubChem CID106998496
Molecular FormulaC13H11BrN6O
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1nc(-n2cnc(-c3cccc(N)c3)n2)ncc1Br
InChIInChI=1S/C13H11BrN6O/c1-21-12-10(14)6-16-13(18-12)20-7-17-11(19-20)8-3-2-4-9(15)5-8/h2-7H,15H2,1H3
InChIKeyICVIYQDDEIQLDO-UHFFFAOYSA-N
XLogP2.08
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384297
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine
CID 106998391
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
3-(9-methylpurin-2-yl)aniline
CID 157019101
3-[1-(5-bromo-4-methyl-2-pyridinyl)pyrazol-4-yl]aniline
CID 114869718
1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylbenzimidazole
CID 106999991
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline
CID 106997973
3-(2-methoxy-1,3-thiazol-5-yl)aniline
CID 130593160

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline (CID 106998496) is 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline is COc1nc(-n2cnc(-c3cccc(N)c3)n2)ncc1Br.
What is the InChIKey of 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is ICVIYQDDEIQLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O/c1-21-12-10(14)6-16-13(18-12)20-7-17-11(19-20)8-3-2-4-9(15)5-8/h2-7H,15H2,1H3.
What are the key properties of 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline?
3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 347.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 106998496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).