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

C23H27N5O3 — CID 110514536

IUPAC6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)14-31-19-12-17(10-11-18(19)30-5)13-24-27-21-20(23(2,3)4)26-28-22(29)25-21/h6-13H,14H2,1-5H3,(H2,25,27,28,29)/b24-13+
InChIKeyLOPYAGJKOOJPHI-ZMOGYAJESA-N
MW421.50 g/mol
LogP3.80
Rot. Bonds7

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

6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110514536) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110514536
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)14-31-19-12-17(10-11-18(19)30-5)13-24-27-21-20(23(2,3)4)26-28-22(29)25-21/h6-13H,14H2,1-5H3,(H2,25,27,28,29)/b24-13+
InChIKeyLOPYAGJKOOJPHI-ZMOGYAJESA-N
XLogP3.80
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
6-methyl-5-[2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71966404
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514671
5-[(2Z)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 40588294
5-[2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966406
5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 4662120

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110514536) is 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OCc1ccc(C)cc1.
What is the InChIKey of 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is LOPYAGJKOOJPHI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)14-31-19-12-17(10-11-18(19)30-5)13-24-27-21-20(23(2,3)4)26-28-22(29)25-21/h6-13H,14H2,1-5H3,(H2,25,27,28,29)/b24-13+.
What are the key properties of 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 421.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).