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

C16H21N5O3 — CID 135899391

IUPAC6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1O
InChIInChI=1S/C16H21N5O3/c1-5-24-12-8-10(6-7-11(12)22)9-17-20-15-18-14(23)13(19-21-15)16(2,3)4/h6-9,22H,5H2,1-4H3,(H2,18,20,21,23)/b17-9-
InChIKeyPOKONMUREYDUCA-MFOYZWKCSA-N
MW331.38 g/mol
LogP2.01
Rot. Bonds5

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

6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135899391) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135899391
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1O
InChIInChI=1S/C16H21N5O3/c1-5-24-12-8-10(6-7-11(12)22)9-17-20-15-18-14(23)13(19-21-15)16(2,3)4/h6-9,22H,5H2,1-4H3,(H2,18,20,21,23)/b17-9-
InChIKeyPOKONMUREYDUCA-MFOYZWKCSA-N
XLogP2.01
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135899391) is 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N\Nc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1O.
What is the InChIKey of 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is POKONMUREYDUCA-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-5-24-12-8-10(6-7-11(12)22)9-17-20-15-18-14(23)13(19-21-15)16(2,3)4/h6-9,22H,5H2,1-4H3,(H2,18,20,21,23)/b17-9-.
What are the key properties of 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 331.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135899391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).