(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione

C16H16BrN5O2 — CID 68518845

IUPAC(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C\c1n[nH]nc1Br
InChIInChI=1S/C16H16BrN5O2/c1-21-12(8-10-6-4-3-5-7-10)15(23)22(2)13(16(21)24)9-11-14(17)19-20-18-11/h3-7,9,12H,8H2,1-2H3,(H,18,19,20)/b13-9+
InChIKeyINPJSJFBMVBSBR-UKTHLTGXSA-N
MW390.24 g/mol
LogP1.45
Rot. Bonds3

About (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione

(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione (PubChem CID 68518845) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione
PubChem CID68518845
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Name(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C\c1n[nH]nc1Br
InChIInChI=1S/C16H16BrN5O2/c1-21-12(8-10-6-4-3-5-7-10)15(23)22(2)13(16(21)24)9-11-14(17)19-20-18-11/h3-7,9,12H,8H2,1-2H3,(H,18,19,20)/b13-9+
InChIKeyINPJSJFBMVBSBR-UKTHLTGXSA-N
XLogP1.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione (CID 68518845) is (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione is CN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C\c1n[nH]nc1Br.
What is the InChIKey of (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is INPJSJFBMVBSBR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-21-12(8-10-6-4-3-5-7-10)15(23)22(2)13(16(21)24)9-11-14(17)19-20-18-11/h3-7,9,12H,8H2,1-2H3,(H,18,19,20)/b13-9+.
What are the key properties of (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione?
(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 390.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 68518845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).