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

C20H21N5O3 — CID 136733363

IUPAC3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c1-3-27-18-11-16(12-21-24-20-22-19(26)14(2)23-25-20)9-10-17(18)28-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H2,22,24,25,26)/b21-12+
InChIKeyFTRHFKIGBNDMOH-CIAFOILYSA-N
MW379.42 g/mol
LogP2.90
Rot. Bonds8

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

3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136733363) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136733363
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c1-3-27-18-11-16(12-21-24-20-22-19(26)14(2)23-25-20)9-10-17(18)28-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H2,22,24,25,26)/b21-12+
InChIKeyFTRHFKIGBNDMOH-CIAFOILYSA-N
XLogP2.90
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.90
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-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136787090
3-[(2E)-2-[[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 137220339
3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733595
2-[(2Z)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788558
3-[(2E)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789042
3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136740643
6-methyl-3-[(2E)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733222
N-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-methylaniline
CID 4117636
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
3-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733038
6-methyl-3-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847861

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136733363) is 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is FTRHFKIGBNDMOH-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-27-18-11-16(12-21-24-20-22-19(26)14(2)23-25-20)9-10-17(18)28-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H2,22,24,25,26)/b21-12+.
What are the key properties of 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 379.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).