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

C19H20BrN5O2 — CID 15125489

IUPAC4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3Br)CC2)cc1
InChIInChI=1S/C19H20BrN5O2/c1-27-16-5-2-14(3-6-16)23-8-10-24(11-9-23)18-7-4-15(12-17(18)20)25-13-21-22-19(25)26/h2-7,12-13H,8-11H2,1H3,(H,22,26)
InChIKeyZTZOKZILXBSXQF-UHFFFAOYSA-N
MW430.31 g/mol
LogP2.66
Rot. Bonds4

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

4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 15125489) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID15125489
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3Br)CC2)cc1
InChIInChI=1S/C19H20BrN5O2/c1-27-16-5-2-14(3-6-16)23-8-10-24(11-9-23)18-7-4-15(12-17(18)20)25-13-21-22-19(25)26/h2-7,12-13H,8-11H2,1H3,(H,22,26)
InChIKeyZTZOKZILXBSXQF-UHFFFAOYSA-N
XLogP2.66
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
CID 130499941
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147289
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-4-methyl-1H-imidazol-2-one
CID 19032416
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2433215
[2-bromo-5-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51701517
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759712
1-(4-methoxyphenyl)piperidine
CID 10130315
6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 18129465
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (CID 15125489) is 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3Br)CC2)cc1.
What is the InChIKey of 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZTZOKZILXBSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-27-16-5-2-14(3-6-16)23-8-10-24(11-9-23)18-7-4-15(12-17(18)20)25-13-21-22-19(25)26/h2-7,12-13H,8-11H2,1H3,(H,22,26).
What are the key properties of 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 430.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15125489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).