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

C14H18N6O2 — CID 135517168

IUPAC4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O
InChIInChI=1S/C14H18N6O2/c1-14(2,3)11-12(22)20(15)13(19-17-11)18-16-8-9-4-6-10(21)7-5-9/h4-8,21H,15H2,1-3H3,(H,18,19)/b16-8+
InChIKeyINDDBIGFCNMJAH-LZYBPNLTSA-N
MW302.34 g/mol
LogP0.80
Rot. Bonds3

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

4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one (PubChem CID 135517168) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
PubChem CID135517168
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O
InChIInChI=1S/C14H18N6O2/c1-14(2,3)11-12(22)20(15)13(19-17-11)18-16-8-9-4-6-10(21)7-5-9/h4-8,21H,15H2,1-3H3,(H,18,19)/b16-8+
InChIKeyINDDBIGFCNMJAH-LZYBPNLTSA-N
XLogP0.80
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(3-hydroxybenzylidene)acetohydrazide
CID 6865279
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135510947
(E)-4-amino-3-(2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 135517162
(E)-4-amino-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135517165
(E)-6-(tert-butyl)-4-((2-hydroxybenzylidene)amino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135576335
3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135409374
4-amino-6-tert-butyl-3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 136822679
(E)-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135607764
6-benzyl-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135558968
6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135754100
4-[(2-hydroxybenzylidene)amino]-3-mercapto-6-methyl-1,2,4-triazin-5(4H)-one
CID 135461320
4-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135736273

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one (CID 135517168) is 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O.
What is the InChIKey of 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one?
The InChIKey is INDDBIGFCNMJAH-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-14(2,3)11-12(22)20(15)13(19-17-11)18-16-8-9-4-6-10(21)7-5-9/h4-8,21H,15H2,1-3H3,(H,18,19)/b16-8+.
What are the key properties of 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one has a molecular weight of 302.34 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 135517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).