3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one

C17H22BrN5O2 — CID 136788823

IUPAC3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)Oc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C17H22BrN5O2/c1-10(2)25-13-7-6-11(8-12(13)18)9-19-22-16-20-15(24)14(21-23-16)17(3,4)5/h6-10H,1-5H3,(H2,20,22,23,24)/b19-9+
InChIKeyVJHGHLIMYXOFLJ-DJKKODMXSA-N
MW408.30 g/mol
LogP3.46
Rot. Bonds5

About 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 136788823) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID136788823
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)Oc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C17H22BrN5O2/c1-10(2)25-13-7-6-11(8-12(13)18)9-19-22-16-20-15(24)14(21-23-16)17(3,4)5/h6-10H,1-5H3,(H2,20,22,23,24)/b19-9+
InChIKeyVJHGHLIMYXOFLJ-DJKKODMXSA-N
XLogP3.46
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788731
2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 136788736
3-[(2E)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789042
6-methyl-3-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135810812
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526014
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
2-[(2Z)-2-[(3-bromo-4-propoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787860

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 136788823) is 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is CC(C)Oc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1Br.
What is the InChIKey of 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is VJHGHLIMYXOFLJ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-10(2)25-13-7-6-11(8-12(13)18)9-19-22-16-20-15(24)14(21-23-16)17(3,4)5/h6-10H,1-5H3,(H2,20,22,23,24)/b19-9+.
What are the key properties of 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one has a molecular weight of 408.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).