5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

C20H20ClN5O3 — CID 7231563

IUPAC5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O3/c1-3-28-18-10-14(11-22-25-19-13(2)24-26-20(27)23-19)7-8-17(18)29-12-15-5-4-6-16(21)9-15/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11-
InChIKeyTVTOWUBOLMCZGH-JJFYIABZSA-N
MW413.87 g/mol
LogP3.55
Rot. Bonds8

About 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 7231563) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID7231563
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O3/c1-3-28-18-10-14(11-22-25-19-13(2)24-26-20(27)23-19)7-8-17(18)29-12-15-5-4-6-16(21)9-15/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11-
InChIKeyTVTOWUBOLMCZGH-JJFYIABZSA-N
XLogP3.55
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.55
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

6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
5-[(2Z)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 40588294
5-[2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966406
6-methyl-5-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789664
5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514462
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methylbutanamide
CID 1020788
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412161
3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733363
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 7231563) is 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is CCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is TVTOWUBOLMCZGH-JJFYIABZSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-3-28-18-10-14(11-22-25-19-13(2)24-26-20(27)23-19)7-8-17(18)29-12-15-5-4-6-16(21)9-15/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11-.
What are the key properties of 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 413.87 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 7231563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).