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

C18H25N5O — CID 110514654

IUPAC6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCC(C)(C)c1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1
InChIInChI=1S/C18H25N5O/c1-17(2,3)13-9-7-12(8-10-13)11-19-22-15-14(18(4,5)6)21-23-16(24)20-15/h7-11H,1-6H3,(H2,20,22,23,24)/b19-11+
InChIKeyUBORPHOVNBESIA-YBFXNURJSA-N
MW327.43 g/mol
LogP3.21
Rot. Bonds3

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

6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110514654) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110514654
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCC(C)(C)c1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1
InChIInChI=1S/C18H25N5O/c1-17(2,3)13-9-7-12(8-10-13)11-19-22-15-14(18(4,5)6)21-23-16(24)20-15/h7-11H,1-6H3,(H2,20,22,23,24)/b19-11+
InChIKeyUBORPHOVNBESIA-YBFXNURJSA-N
XLogP3.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514671
6-tert-butyl-5-[(2E)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514629
6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514561
5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514590
3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 45148689
6-methyl-5-[(2E)-2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514489
4-[2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 7200267

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110514654) is 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is CC(C)(C)c1ccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1.
What is the InChIKey of 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is UBORPHOVNBESIA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H25N5O/c1-17(2,3)13-9-7-12(8-10-13)11-19-22-15-14(18(4,5)6)21-23-16(24)20-15/h7-11H,1-6H3,(H2,20,22,23,24)/b19-11+.
What are the key properties of 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 327.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).