4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

C22H26BrN5O2 — CID 137407513

IUPAC4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)Cn1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26BrN5O2/c1-22(2,30)15-28-21(29)27(16-24-28)20-9-7-19(8-10-20)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,16,30H,11-15H2,1-2H3
InChIKeyYSHKVTSNVBUMBE-UHFFFAOYSA-N
MW472.39 g/mol
LogP2.89
Rot. Bonds5

About 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one (PubChem CID 137407513) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
PubChem CID137407513
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Name4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)Cn1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26BrN5O2/c1-22(2,30)15-28-21(29)27(16-24-28)20-9-7-19(8-10-20)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,16,30H,11-15H2,1-2H3
InChIKeyYSHKVTSNVBUMBE-UHFFFAOYSA-N
XLogP2.89
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one (CID 137407513) is 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one is CC(C)(O)Cn1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
The InChIKey is YSHKVTSNVBUMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-22(2,30)15-28-21(29)27(16-24-28)20-9-7-19(8-10-20)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,16,30H,11-15H2,1-2H3.
What are the key properties of 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one?
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one has a molecular weight of 472.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137407513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).