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

C19H27N5O2 — CID 135532211

IUPAC3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]c1=O
InChIInChI=1S/C19H27N5O2/c1-11-16(26)21-17(24-22-11)23-20-10-12-8-13(18(2,3)4)15(25)14(9-12)19(5,6)7/h8-10,25H,1-7H3,(H2,21,23,24,26)/b20-10+
InChIKeyVYDYNUHQXXRZGE-KEBDBYFISA-N
MW357.46 g/mol
LogP3.22
Rot. Bonds3

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

3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135532211) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135532211
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]c1=O
InChIInChI=1S/C19H27N5O2/c1-11-16(26)21-17(24-22-11)23-20-10-12-8-13(18(2,3)4)15(25)14(9-12)19(5,6)7/h8-10,25H,1-7H3,(H2,21,23,24,26)/b20-10+
InChIKeyVYDYNUHQXXRZGE-KEBDBYFISA-N
XLogP3.22
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135532211) is 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is VYDYNUHQXXRZGE-KEBDBYFISA-N. The full InChI is InChI=1S/C19H27N5O2/c1-11-16(26)21-17(24-22-11)23-20-10-12-8-13(18(2,3)4)15(25)14(9-12)19(5,6)7/h8-10,25H,1-7H3,(H2,21,23,24,26)/b20-10+.
What are the key properties of 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 357.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135532211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).