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

C20H20ClN5O4 — CID 136789245

IUPAC3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCOc1c(Cl)cc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H20ClN5O4/c1-4-30-18-15(21)9-12(10-16(18)29-3)11-22-25-20-23-19(27)17(24-26-20)13-5-7-14(28-2)8-6-13/h5-11H,4H2,1-3H3,(H2,23,25,26,27)/b22-11+
InChIKeyXAORIKOBAXGJOS-SSDVNMTOSA-N
MW429.86 g/mol
LogP3.35
Rot. Bonds8

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

3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789245) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789245
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCOc1c(Cl)cc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H20ClN5O4/c1-4-30-18-15(21)9-12(10-16(18)29-3)11-22-25-20-23-19(27)17(24-26-20)13-5-7-14(28-2)8-6-13/h5-11H,4H2,1-3H3,(H2,23,25,26,27)/b22-11+
InChIKeyXAORIKOBAXGJOS-SSDVNMTOSA-N
XLogP3.35
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.35
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-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
3-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
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-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789185
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110509009

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789245) is 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is CCOc1c(Cl)cc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is XAORIKOBAXGJOS-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-4-30-18-15(21)9-12(10-16(18)29-3)11-22-25-20-23-19(27)17(24-26-20)13-5-7-14(28-2)8-6-13/h5-11H,4H2,1-3H3,(H2,23,25,26,27)/b22-11+.
What are the key properties of 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 429.86 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).