[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C20H20BrN5O2 — CID 51701517

IUPAC[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-n4cnnc4)ccc3Br)CC2)cc1
InChIInChI=1S/C20H20BrN5O2/c1-28-17-5-2-15(3-6-17)24-8-10-25(11-9-24)20(27)18-12-16(4-7-19(18)21)26-13-22-23-14-26/h2-7,12-14H,8-11H2,1H3
InChIKeyZDSOKUAMMIVGBQ-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.00
Rot. Bonds4

About [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 51701517) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID51701517
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-n4cnnc4)ccc3Br)CC2)cc1
InChIInChI=1S/C20H20BrN5O2/c1-28-17-5-2-15(3-6-17)24-8-10-25(11-9-24)20(27)18-12-16(4-7-19(18)21)26-13-22-23-14-26/h2-7,12-14H,8-11H2,1H3
InChIKeyZDSOKUAMMIVGBQ-UHFFFAOYSA-N
XLogP3.00
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420
[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 39349949
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343540
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759712
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 45493878

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 51701517) is [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-n4cnnc4)ccc3Br)CC2)cc1.
What is the InChIKey of [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ZDSOKUAMMIVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-28-17-5-2-15(3-6-17)24-8-10-25(11-9-24)20(27)18-12-16(4-7-19(18)21)26-13-22-23-14-26/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 442.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51701517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).