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

C14H17BrN6O2 — CID 135517162

IUPAC4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIInChI=1S/C14H17BrN6O2/c1-14(2,3)11-12(23)21(16)13(20-18-11)19-17-7-8-6-9(15)4-5-10(8)22/h4-7,22H,16H2,1-3H3,(H,19,20)/b17-7+
InChIKeyXDOWPDHXYFHVDB-REZTVBANSA-N
MW381.23 g/mol
LogP1.56
Rot. Bonds3

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

4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one (PubChem CID 135517162) has the molecular formula C14H17BrN6O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one
PubChem CID135517162
Molecular FormulaC14H17BrN6O2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Name4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIInChI=1S/C14H17BrN6O2/c1-14(2,3)11-12(23)21(16)13(20-18-11)19-17-7-8-6-9(15)4-5-10(8)22/h4-7,22H,16H2,1-3H3,(H,19,20)/b17-7+
InChIKeyXDOWPDHXYFHVDB-REZTVBANSA-N
XLogP1.56
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135516474
(E)-4-amino-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135517165
4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 135517168
3-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135567687
5-Bromo-2-hydroxybenzaldehyde (4-hydroxy-6-methyl-2-pyrimidinyl)hydrazone
CID 135458781
4-amino-6-tert-butyl-3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 136822679
5-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412297
(E)-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135607764
5-Bromo-2-hydroxybenzaldehyde (5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135689680
3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136259763
4-Amino-6-tert-butyl-3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 4394729
4-Amino-6-tert-butyl-3-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 4583749

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one (CID 135517162) is 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O.
What is the InChIKey of 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one?
The InChIKey is XDOWPDHXYFHVDB-REZTVBANSA-N. The full InChI is InChI=1S/C14H17BrN6O2/c1-14(2,3)11-12(23)21(16)13(20-18-11)19-17-7-8-6-9(15)4-5-10(8)22/h4-7,22H,16H2,1-3H3,(H,19,20)/b17-7+.
What are the key properties of 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one?
4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one has a molecular weight of 381.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-1,2,4-triazin-5-one is sourced from PubChem (CID 135517162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).