6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C16H21N5O — CID 135524398

IUPAC6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(=NNc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(C)cc1
InChIInChI=1S/C16H21N5O/c1-10-6-8-12(9-7-10)11(2)18-20-15-17-14(22)13(19-21-15)16(3,4)5/h6-9H,1-5H3,(H2,17,20,21,22)
InChIKeyCYZWVQFTHPYHTH-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.61
Rot. Bonds3

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

6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135524398) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135524398
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(=NNc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(C)cc1
InChIInChI=1S/C16H21N5O/c1-10-6-8-12(9-7-10)11(2)18-20-15-17-14(22)13(19-21-15)16(3,4)5/h6-9H,1-5H3,(H2,17,20,21,22)
InChIKeyCYZWVQFTHPYHTH-UHFFFAOYSA-N
XLogP2.61
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.61
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

3-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135754104
6-methyl-3-[2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135541586
6-methyl-3-[2-(1-pyridin-4-ylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135531949
6-methyl-3-[(2Z)-2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847871
6-methyl-3-[(2Z)-2-[1-(4-piperidin-1-ylsulfonylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135785050
3-[(2Z)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847872
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
3-[(2Z)-2-[1-(9H-fluoren-2-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784985
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
3-[(2Z)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784964
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135524398) is 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CC(=NNc1nnc(C(C)(C)C)c(=O)[nH]1)c1ccc(C)cc1.
What is the InChIKey of 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CYZWVQFTHPYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-10-6-8-12(9-7-10)11(2)18-20-15-17-14(22)13(19-21-15)16(3,4)5/h6-9H,1-5H3,(H2,17,20,21,22).
What are the key properties of 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 299.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135524398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).