3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C15H19N5O2 — CID 136732879

IUPAC3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C15H19N5O2/c1-3-4-9-22-13-7-5-12(6-8-13)10-16-19-15-17-14(21)11(2)18-20-15/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,20,21)/b16-10+
InChIKeyJUCZHSCWPSFEAO-MHWRWJLKSA-N
MW301.35 g/mol
LogP2.10
Rot. Bonds7

About 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136732879) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136732879
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C15H19N5O2/c1-3-4-9-22-13-7-5-12(6-8-13)10-16-19-15-17-14(21)11(2)18-20-15/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,20,21)/b16-10+
InChIKeyJUCZHSCWPSFEAO-MHWRWJLKSA-N
XLogP2.10
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733664
6-methyl-3-[(2E)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733222
3-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733038
6-methyl-3-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135810812
methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135719914
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
6-methyl-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135435472
4-methyl-2-[(2E)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136726343
6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135598845
6-methyl-3-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135402301

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136732879) is 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CCCCOc1ccc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is JUCZHSCWPSFEAO-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-3-4-9-22-13-7-5-12(6-8-13)10-16-19-15-17-14(21)11(2)18-20-15/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,20,21)/b16-10+.
What are the key properties of 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 301.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136732879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).