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

C14H17N5O2 — CID 135754100

IUPAC6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C14H17N5O2/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-4-6-10(20)7-5-9/h4-8,20H,1-3H3,(H2,16,18,19,21)/b15-8+
InChIKeyWHIXDPATVFYVQT-OVCLIPMQSA-N
MW287.32 g/mol
LogP1.61
Rot. Bonds3

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

6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135754100) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135754100
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C14H17N5O2/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-4-6-10(20)7-5-9/h4-8,20H,1-3H3,(H2,16,18,19,21)/b15-8+
InChIKeyWHIXDPATVFYVQT-OVCLIPMQSA-N
XLogP1.61
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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
(E)-6-benzyl-3-(2-(1-(2-hydroxyphenyl)ethylidene)hydrazinyl)-1,2,4-triazin-5(2H)-one
CID 135716497
2-(2-(4-Hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-4-ol
CID 135470823
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
6-benzyl-3-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136912548
6-benzyl-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479756
(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
4-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135736273
3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135596722

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135754100) is 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WHIXDPATVFYVQT-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-4-6-10(20)7-5-9/h4-8,20H,1-3H3,(H2,16,18,19,21)/b15-8+.
What are the key properties of 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 287.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135754100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).