3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one

C15H18BrN5O — CID 135754104

IUPAC3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O/c1-9(10-5-7-11(16)8-6-10)18-20-14-17-13(22)12(19-21-14)15(2,3)4/h5-8H,1-4H3,(H2,17,20,21,22)/b18-9+
InChIKeyDBJSHURHAXSTIE-GIJQJNRQSA-N
MW364.25 g/mol
LogP3.06
Rot. Bonds3

About 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 135754104) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID135754104
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O/c1-9(10-5-7-11(16)8-6-10)18-20-14-17-13(22)12(19-21-14)15(2,3)4/h5-8H,1-4H3,(H2,17,20,21,22)/b18-9+
InChIKeyDBJSHURHAXSTIE-GIJQJNRQSA-N
XLogP3.06
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135524398
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-methyl-3-[2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135541586
2-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135465283
6-methyl-3-[2-(1-pyridin-4-ylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135531949
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
6-methyl-3-[(2Z)-2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847871
6-methyl-3-[(2Z)-2-[1-(4-piperidin-1-ylsulfonylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135785050
3-[(2Z)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847872
N-[(Z)-1-(4-bromophenyl)ethylideneamino]pyridin-2-amine
CID 6273160
3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 136788823
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 135754104) is 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is C/C(=N\Nc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is DBJSHURHAXSTIE-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-9(10-5-7-11(16)8-6-10)18-20-14-17-13(22)12(19-21-14)15(2,3)4/h5-8H,1-4H3,(H2,17,20,21,22)/b18-9+.
What are the key properties of 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one has a molecular weight of 364.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135754104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).