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

C20H21N5O4 — CID 135421222

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N5O4/c1-27-15-7-4-13(5-8-15)12-21-24-20-22-19(26)16(23-25-20)10-14-6-9-17(28-2)18(11-14)29-3/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26)/b21-12+
InChIKeyCIFACZCOCKENMB-CIAFOILYSA-N
MW395.42 g/mol
LogP2.23
Rot. Bonds8

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135421222) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135421222
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H21N5O4/c1-27-15-7-4-13(5-8-15)12-21-24-20-22-19(26)16(23-25-20)10-14-6-9-17(28-2)18(11-14)29-3/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26)/b21-12+
InChIKeyCIFACZCOCKENMB-CIAFOILYSA-N
XLogP2.23
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135421222) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CIFACZCOCKENMB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-27-15-7-4-13(5-8-15)12-21-24-20-22-19(26)16(23-25-20)10-14-6-9-17(28-2)18(11-14)29-3/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26)/b21-12+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 395.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135421222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).