6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C21H23N5O4 — CID 136789185

IUPAC6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCOc1c(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cccc1OC
InChIInChI=1S/C21H23N5O4/c1-4-12-30-19-15(6-5-7-17(19)29-3)13-22-25-21-23-20(27)18(24-26-21)14-8-10-16(28-2)11-9-14/h5-11,13H,4,12H2,1-3H3,(H2,23,25,26,27)/b22-13+
InChIKeyBMEVPKAQWYUMMQ-LPYMAVHISA-N
MW409.45 g/mol
LogP3.08
Rot. Bonds9

About 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136789185) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136789185
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCOc1c(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cccc1OC
InChIInChI=1S/C21H23N5O4/c1-4-12-30-19-15(6-5-7-17(19)29-3)13-22-25-21-23-20(27)18(24-26-21)14-8-10-16(28-2)11-9-14/h5-11,13H,4,12H2,1-3H3,(H2,23,25,26,27)/b22-13+
InChIKeyBMEVPKAQWYUMMQ-LPYMAVHISA-N
XLogP3.08
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255
4-ethyl-2-[(2Z)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787587
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789245
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
3-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
4-fluoro-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]aniline
CID 110506232
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136789185) is 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CCCOc1c(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cccc1OC.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is BMEVPKAQWYUMMQ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H23N5O4/c1-4-12-30-19-15(6-5-7-17(19)29-3)13-22-25-21-23-20(27)18(24-26-21)14-8-10-16(28-2)11-9-14/h5-11,13H,4,12H2,1-3H3,(H2,23,25,26,27)/b22-13+.
What are the key properties of 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 409.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).