1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine

C13H16BrN5O — CID 102792751

IUPAC1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCOc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C13H16BrN5O/c1-20-11-8-9(14)2-3-10(11)12-16-13(18-17-12)19-6-4-15-5-7-19/h2-3,8,15H,4-7H2,1H3,(H,16,17,18)
InChIKeyXHEOWERDMGPXDT-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.65
Rot. Bonds3

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

1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102792751) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102792751
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCOc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C13H16BrN5O/c1-20-11-8-9(14)2-3-10(11)12-16-13(18-17-12)19-6-4-15-5-7-19/h2-3,8,15H,4-7H2,1H3,(H,16,17,18)
InChIKeyXHEOWERDMGPXDT-UHFFFAOYSA-N
XLogP1.65
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792664
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol
CID 136836431
5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812257
1-[5-(2-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792961
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 106683927
3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 115369525
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 107971927

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102792751) is 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine is COc1cc(Br)ccc1-c1nc(N2CCNCC2)n[nH]1.
What is the InChIKey of 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is XHEOWERDMGPXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-20-11-8-9(14)2-3-10(11)12-16-13(18-17-12)19-6-4-15-5-7-19/h2-3,8,15H,4-7H2,1H3,(H,16,17,18).
What are the key properties of 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 338.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102792751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).