3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C14H17N5O3 — CID 136733238

IUPAC3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(C)C
InChIInChI=1S/C14H17N5O3/c1-9(2)22-11-5-4-10(6-12(11)21-3)7-15-18-14-17-13(20)8-16-19-14/h4-9H,1-3H3,(H2,17,18,19,20)/b15-7+
InChIKeyVQSNRQTZKIRMKL-VIZOYTHASA-N
MW303.32 g/mol
LogP1.41
Rot. Bonds6

About 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136733238) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136733238
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(C)C
InChIInChI=1S/C14H17N5O3/c1-9(2)22-11-5-4-10(6-12(11)21-3)7-15-18-14-17-13(20)8-16-19-14/h4-9H,1-3H3,(H2,17,18,19,20)/b15-7+
InChIKeyVQSNRQTZKIRMKL-VIZOYTHASA-N
XLogP1.41
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.41
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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Related Compounds

3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
3-[(2E)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733216
[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 136733729
3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733711
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 136740593
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511877
3-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454364
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788985
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136733238) is 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(C)C.
What is the InChIKey of 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is VQSNRQTZKIRMKL-VIZOYTHASA-N. The full InChI is InChI=1S/C14H17N5O3/c1-9(2)22-11-5-4-10(6-12(11)21-3)7-15-18-14-17-13(20)8-16-19-14/h4-9H,1-3H3,(H2,17,18,19,20)/b15-7+.
What are the key properties of 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 303.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).