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

C19H21N5O2 — CID 110514579

IUPAC6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc2ccccc2c1/C=N/Nc1nc(=O)[nH]nc1C(C)(C)C
InChIInChI=1S/C19H21N5O2/c1-19(2,3)16-17(21-18(25)24-22-16)23-20-11-14-13-8-6-5-7-12(13)9-10-15(14)26-4/h5-11H,1-4H3,(H2,21,23,24,25)/b20-11+
InChIKeyPXMRLCOUFCXVTH-RGVLZGJSSA-N
MW351.41 g/mol
LogP3.07
Rot. Bonds4

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

6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110514579) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110514579
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc2ccccc2c1/C=N/Nc1nc(=O)[nH]nc1C(C)(C)C
InChIInChI=1S/C19H21N5O2/c1-19(2,3)16-17(21-18(25)24-22-16)23-20-11-14-13-8-6-5-7-12(13)9-10-15(14)26-4/h5-11H,1-4H3,(H2,21,23,24,25)/b20-11+
InChIKeyPXMRLCOUFCXVTH-RGVLZGJSSA-N
XLogP3.07
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2791357
5-[2-[(2-butoxynaphthalen-1-yl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967164
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-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylaniline
CID 9014704
5-bromo-4-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 7200282
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
2-[(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920869
5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]naphthalen-2-amine
CID 6024957

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110514579) is 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1ccc2ccccc2c1/C=N/Nc1nc(=O)[nH]nc1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is PXMRLCOUFCXVTH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-19(2,3)16-17(21-18(25)24-22-16)23-20-11-14-13-8-6-5-7-12(13)9-10-15(14)26-4/h5-11H,1-4H3,(H2,21,23,24,25)/b20-11+.
What are the key properties of 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 351.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).